Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/65293/Gau-16437.inp -scrdir=/home/scan-user-1/run/65293/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 16438. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 2-Nov-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2863112.cx1b/rwf ---------------------------------------- # opt=modredundant am1 geom=connectivity ---------------------------------------- 1/14=-1,18=120,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.46677 -1.14139 -0.19708 C 0.15502 -0.75856 -0.82386 C 0.1549 0.76025 -0.82179 C 1.46727 1.14323 -0.19845 O 2.20458 0.00086 0.13984 H 0.03127 -1.21525 -1.83038 H 0.01923 1.22173 -1.82373 O 2.00045 2.21221 0.0497 O 1.99936 -2.21046 0.05191 C -0.97581 -0.68033 1.45919 C -1.13829 -1.3087 0.12334 C -1.14016 1.30845 0.13898 C -0.97599 0.66516 1.46678 H -1.08789 2.41775 0.15302 H -0.8561 1.28962 2.35885 H -0.85605 -1.31495 2.34404 H -1.09184 -2.41877 0.12839 C -2.37327 -0.75911 -0.57287 H -3.28653 -1.14507 -0.04992 H -2.40732 -1.13787 -1.62675 C -2.37419 0.76724 -0.56368 H -3.28793 1.14545 -0.03573 H -2.40952 1.15893 -1.61275 The following ModRedundant input section has been read: B 3 12 D B 2 11 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5034 estimate D2E/DX2 ! ! R2 R(1,5) 1.4009 estimate D2E/DX2 ! ! R3 R(1,9) 1.2201 estimate D2E/DX2 ! ! R4 R(2,3) 1.5188 estimate D2E/DX2 ! ! R5 R(2,6) 1.1122 estimate D2E/DX2 ! ! R6 R(2,11) 1.6948 calc D2E/DXDY, step= 0.0026 ! ! R7 R(3,4) 1.5025 estimate D2E/DX2 ! ! R8 R(3,7) 1.1114 estimate D2E/DX2 ! ! R9 R(3,12) 1.7032 calc D2E/DXDY, step= 0.0026 ! ! R10 R(4,5) 1.4011 estimate D2E/DX2 ! ! R11 R(4,8) 1.2201 estimate D2E/DX2 ! ! R12 R(10,11) 1.4852 estimate D2E/DX2 ! ! R13 R(10,13) 1.3455 estimate D2E/DX2 ! ! R14 R(10,16) 1.0955 estimate D2E/DX2 ! ! R15 R(11,17) 1.1111 estimate D2E/DX2 ! ! R16 R(11,18) 1.5205 estimate D2E/DX2 ! ! R17 R(12,13) 1.4845 estimate D2E/DX2 ! ! R18 R(12,14) 1.1106 estimate D2E/DX2 ! ! R19 R(12,21) 1.5197 estimate D2E/DX2 ! ! R20 R(13,15) 1.0955 estimate D2E/DX2 ! ! R21 R(18,19) 1.1209 estimate D2E/DX2 ! ! R22 R(18,20) 1.1204 estimate D2E/DX2 ! ! R23 R(18,21) 1.5264 estimate D2E/DX2 ! ! R24 R(21,22) 1.121 estimate D2E/DX2 ! ! R25 R(21,23) 1.1204 estimate D2E/DX2 ! ! A1 A(2,1,5) 110.6204 estimate D2E/DX2 ! ! A2 A(2,1,9) 133.5592 estimate D2E/DX2 ! ! A3 A(5,1,9) 115.8146 estimate D2E/DX2 ! ! A4 A(1,2,3) 104.7231 estimate D2E/DX2 ! ! A5 A(1,2,6) 111.705 estimate D2E/DX2 ! ! A6 A(1,2,11) 110.4973 estimate D2E/DX2 ! ! A7 A(3,2,6) 114.3211 estimate D2E/DX2 ! ! A8 A(3,2,11) 108.8914 estimate D2E/DX2 ! ! A9 A(6,2,11) 106.7132 estimate D2E/DX2 ! ! A10 A(2,3,4) 104.7966 estimate D2E/DX2 ! ! A11 A(2,3,7) 114.4563 estimate D2E/DX2 ! ! A12 A(2,3,12) 108.8261 estimate D2E/DX2 ! ! A13 A(4,3,7) 112.0109 estimate D2E/DX2 ! ! A14 A(4,3,12) 110.3704 estimate D2E/DX2 ! ! A15 A(7,3,12) 106.3842 estimate D2E/DX2 ! ! A16 A(3,4,5) 110.6091 estimate D2E/DX2 ! ! A17 A(3,4,8) 133.5833 estimate D2E/DX2 ! ! A18 A(5,4,8) 115.8037 estimate D2E/DX2 ! ! A19 A(1,5,4) 109.2424 estimate D2E/DX2 ! ! A20 A(11,10,13) 115.3499 estimate D2E/DX2 ! ! A21 A(11,10,16) 119.5628 estimate D2E/DX2 ! ! A22 A(13,10,16) 125.0835 estimate D2E/DX2 ! ! A23 A(2,11,10) 106.3716 estimate D2E/DX2 ! ! A24 A(2,11,17) 107.1544 estimate D2E/DX2 ! ! A25 A(2,11,18) 104.2746 estimate D2E/DX2 ! ! A26 A(10,11,17) 114.4603 estimate D2E/DX2 ! ! A27 A(10,11,18) 110.3511 estimate D2E/DX2 ! ! A28 A(17,11,18) 113.4011 estimate D2E/DX2 ! ! A29 A(3,12,13) 106.3192 estimate D2E/DX2 ! ! A30 A(3,12,14) 107.0278 estimate D2E/DX2 ! ! A31 A(3,12,21) 104.0045 estimate D2E/DX2 ! ! A32 A(13,12,14) 114.6014 estimate D2E/DX2 ! ! A33 A(13,12,21) 110.4279 estimate D2E/DX2 ! ! A34 A(14,12,21) 113.5636 estimate D2E/DX2 ! ! A35 A(10,13,12) 115.3593 estimate D2E/DX2 ! ! A36 A(10,13,15) 125.0714 estimate D2E/DX2 ! ! A37 A(12,13,15) 119.5661 estimate D2E/DX2 ! ! A38 A(11,18,19) 108.8853 estimate D2E/DX2 ! ! A39 A(11,18,20) 109.4626 estimate D2E/DX2 ! ! A40 A(11,18,21) 111.0497 estimate D2E/DX2 ! ! A41 A(19,18,20) 107.3178 estimate D2E/DX2 ! ! A42 A(19,18,21) 109.9387 estimate D2E/DX2 ! ! A43 A(20,18,21) 110.1022 estimate D2E/DX2 ! ! A44 A(12,21,18) 111.0032 estimate D2E/DX2 ! ! A45 A(12,21,22) 108.9035 estimate D2E/DX2 ! ! A46 A(12,21,23) 109.5143 estimate D2E/DX2 ! ! A47 A(18,21,22) 109.9196 estimate D2E/DX2 ! ! A48 A(18,21,23) 110.12 estimate D2E/DX2 ! ! A49 A(22,21,23) 107.297 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -0.6909 estimate D2E/DX2 ! ! D2 D(5,1,2,6) 123.5673 estimate D2E/DX2 ! ! D3 D(5,1,2,11) -117.7963 estimate D2E/DX2 ! ! D4 D(9,1,2,3) -179.7537 estimate D2E/DX2 ! ! D5 D(9,1,2,6) -55.4955 estimate D2E/DX2 ! ! D6 D(9,1,2,11) 63.141 estimate D2E/DX2 ! ! D7 D(2,1,5,4) 0.966 estimate D2E/DX2 ! ! D8 D(9,1,5,4) -179.7885 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.1712 estimate D2E/DX2 ! ! D10 D(1,2,3,7) 123.2629 estimate D2E/DX2 ! ! D11 D(1,2,3,12) -117.8912 estimate D2E/DX2 ! ! D12 D(6,2,3,4) -122.4027 estimate D2E/DX2 ! ! D13 D(6,2,3,7) 0.689 estimate D2E/DX2 ! ! D14 D(6,2,3,12) 119.5348 estimate D2E/DX2 ! ! D15 D(11,2,3,4) 118.3735 estimate D2E/DX2 ! ! D16 D(11,2,3,7) -118.5347 estimate D2E/DX2 ! ! D17 D(11,2,3,12) 0.3111 estimate D2E/DX2 ! ! D18 D(1,2,11,10) 59.1082 estimate D2E/DX2 ! ! D19 D(1,2,11,17) -63.7347 estimate D2E/DX2 ! ! D20 D(1,2,11,18) 175.7723 estimate D2E/DX2 ! ! D21 D(3,2,11,10) -55.3923 estimate D2E/DX2 ! ! D22 D(3,2,11,17) -178.2351 estimate D2E/DX2 ! ! D23 D(3,2,11,18) 61.2718 estimate D2E/DX2 ! ! D24 D(6,2,11,10) -179.2581 estimate D2E/DX2 ! ! D25 D(6,2,11,17) 57.899 estimate D2E/DX2 ! ! D26 D(6,2,11,18) -62.594 estimate D2E/DX2 ! ! D27 D(2,3,4,5) 0.3952 estimate D2E/DX2 ! ! D28 D(2,3,4,8) 179.6267 estimate D2E/DX2 ! ! D29 D(7,3,4,5) -124.2605 estimate D2E/DX2 ! ! D30 D(7,3,4,8) 54.971 estimate D2E/DX2 ! ! D31 D(12,3,4,5) 117.403 estimate D2E/DX2 ! ! D32 D(12,3,4,8) -63.3656 estimate D2E/DX2 ! ! D33 D(2,3,12,13) 54.8633 estimate D2E/DX2 ! ! D34 D(2,3,12,14) 177.7744 estimate D2E/DX2 ! ! D35 D(2,3,12,21) -61.7423 estimate D2E/DX2 ! ! D36 D(4,3,12,13) -59.6192 estimate D2E/DX2 ! ! D37 D(4,3,12,14) 63.2918 estimate D2E/DX2 ! ! D38 D(4,3,12,21) -176.2248 estimate D2E/DX2 ! ! D39 D(7,3,12,13) 178.6535 estimate D2E/DX2 ! ! D40 D(7,3,12,14) -58.4354 estimate D2E/DX2 ! ! D41 D(7,3,12,21) 62.0479 estimate D2E/DX2 ! ! D42 D(3,4,5,1) -0.8483 estimate D2E/DX2 ! ! D43 D(8,4,5,1) 179.7701 estimate D2E/DX2 ! ! D44 D(13,10,11,2) 59.3502 estimate D2E/DX2 ! ! D45 D(13,10,11,17) 177.4728 estimate D2E/DX2 ! ! D46 D(13,10,11,18) -53.1736 estimate D2E/DX2 ! ! D47 D(16,10,11,2) -119.9761 estimate D2E/DX2 ! ! D48 D(16,10,11,17) -1.8536 estimate D2E/DX2 ! ! D49 D(16,10,11,18) 127.5001 estimate D2E/DX2 ! ! D50 D(11,10,13,12) 0.0694 estimate D2E/DX2 ! ! D51 D(11,10,13,15) -179.2672 estimate D2E/DX2 ! ! D52 D(16,10,13,12) 179.3533 estimate D2E/DX2 ! ! D53 D(16,10,13,15) 0.0167 estimate D2E/DX2 ! ! D54 D(2,11,18,19) 175.721 estimate D2E/DX2 ! ! D55 D(2,11,18,20) 58.6842 estimate D2E/DX2 ! ! D56 D(2,11,18,21) -63.0914 estimate D2E/DX2 ! ! D57 D(10,11,18,19) -70.4141 estimate D2E/DX2 ! ! D58 D(10,11,18,20) 172.549 estimate D2E/DX2 ! ! D59 D(10,11,18,21) 50.7735 estimate D2E/DX2 ! ! D60 D(17,11,18,19) 59.507 estimate D2E/DX2 ! ! D61 D(17,11,18,20) -57.5299 estimate D2E/DX2 ! ! D62 D(17,11,18,21) -179.3054 estimate D2E/DX2 ! ! D63 D(3,12,13,10) -59.0901 estimate D2E/DX2 ! ! D64 D(3,12,13,15) 120.2857 estimate D2E/DX2 ! ! D65 D(14,12,13,10) -177.1015 estimate D2E/DX2 ! ! D66 D(14,12,13,15) 2.2742 estimate D2E/DX2 ! ! D67 D(21,12,13,10) 53.1277 estimate D2E/DX2 ! ! D68 D(21,12,13,15) -127.4966 estimate D2E/DX2 ! ! D69 D(3,12,21,18) 62.913 estimate D2E/DX2 ! ! D70 D(3,12,21,22) -175.9406 estimate D2E/DX2 ! ! D71 D(3,12,21,23) -58.8892 estimate D2E/DX2 ! ! D72 D(13,12,21,18) -50.7856 estimate D2E/DX2 ! ! D73 D(13,12,21,22) 70.3609 estimate D2E/DX2 ! ! D74 D(13,12,21,23) -172.5877 estimate D2E/DX2 ! ! D75 D(14,12,21,18) 178.8917 estimate D2E/DX2 ! ! D76 D(14,12,21,22) -59.9618 estimate D2E/DX2 ! ! D77 D(14,12,21,23) 57.0896 estimate D2E/DX2 ! ! D78 D(11,18,21,12) -0.0016 estimate D2E/DX2 ! ! D79 D(11,18,21,22) -120.5485 estimate D2E/DX2 ! ! D80 D(11,18,21,23) 121.4461 estimate D2E/DX2 ! ! D81 D(19,18,21,12) 120.5653 estimate D2E/DX2 ! ! D82 D(19,18,21,22) 0.0184 estimate D2E/DX2 ! ! D83 D(19,18,21,23) -117.987 estimate D2E/DX2 ! ! D84 D(20,18,21,12) -121.403 estimate D2E/DX2 ! ! D85 D(20,18,21,22) 118.0502 estimate D2E/DX2 ! ! D86 D(20,18,21,23) 0.0447 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.466773 -1.141385 -0.197079 2 6 0 0.155021 -0.758557 -0.823861 3 6 0 0.154902 0.760253 -0.821790 4 6 0 1.467267 1.143228 -0.198455 5 8 0 2.204585 0.000856 0.139837 6 1 0 0.031272 -1.215249 -1.830379 7 1 0 0.019234 1.221734 -1.823726 8 8 0 2.000449 2.212215 0.049696 9 8 0 1.999361 -2.210456 0.051910 10 6 0 -0.975813 -0.680328 1.459195 11 6 0 -1.138290 -1.308699 0.123342 12 6 0 -1.140157 1.308451 0.138980 13 6 0 -0.975987 0.665161 1.466781 14 1 0 -1.087892 2.417754 0.153019 15 1 0 -0.856102 1.289624 2.358849 16 1 0 -0.856046 -1.314949 2.344037 17 1 0 -1.091843 -2.418768 0.128387 18 6 0 -2.373271 -0.759112 -0.572865 19 1 0 -3.286531 -1.145071 -0.049920 20 1 0 -2.407321 -1.137870 -1.626746 21 6 0 -2.374191 0.767237 -0.563676 22 1 0 -3.287929 1.145448 -0.035730 23 1 0 -2.409523 1.158934 -1.612755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503365 0.000000 3 C 2.393219 1.518812 0.000000 4 C 2.284614 2.393723 1.502504 0.000000 5 O 1.400926 2.388751 2.388014 1.401105 0.000000 6 H 2.175727 1.112188 2.221519 3.207440 3.175523 7 H 3.213360 2.222549 1.111416 2.178180 3.181490 8 O 3.404753 3.604745 2.504740 1.220079 2.222590 9 O 1.220065 2.505309 3.604233 3.404850 2.222554 10 C 2.986978 2.548969 2.925181 3.470129 3.509935 11 C 2.630022 1.694845 2.616521 3.592273 3.590267 12 C 3.593148 2.622416 1.703166 2.634353 3.591253 13 C 3.463973 2.924583 2.554508 2.995171 3.509717 14 H 4.395037 3.547968 2.289563 2.876941 4.084358 15 H 4.223544 3.917532 3.379176 3.458219 3.994088 16 H 3.447156 3.371557 3.918028 4.231392 3.994659 17 H 2.878220 2.284238 3.544487 4.398146 4.089150 18 C 3.877277 2.540719 2.960083 4.302187 4.694918 19 H 4.755583 3.548613 4.008679 5.277970 5.612621 20 H 4.129475 2.711844 3.288740 4.717611 5.068253 21 C 4.304676 2.965241 2.542240 3.877055 4.695472 22 H 5.278525 4.012516 3.552372 4.757980 5.613254 23 H 4.724540 3.297880 2.713088 4.126741 5.069784 6 7 8 9 10 6 H 0.000000 7 H 2.437022 0.000000 8 O 4.377196 2.901030 0.000000 9 O 2.899452 4.383930 4.422671 0.000000 10 C 3.481617 3.922439 4.383106 3.629518 0.000000 11 C 2.278955 3.396178 4.717408 3.265443 1.485177 12 C 3.408765 2.281210 3.269276 4.716657 2.392742 13 C 3.927057 3.482481 3.641521 4.373068 1.345510 14 H 4.287786 2.561975 3.096897 5.564322 3.364041 15 H 4.960994 4.273729 3.787247 5.072100 2.168968 16 H 4.268843 4.956927 5.085710 3.769500 1.095460 17 H 2.558635 4.277674 5.569063 3.099158 2.192416 18 C 2.751586 3.348505 5.324076 4.649371 2.467461 19 H 3.766003 4.435791 6.263661 5.393151 2.798720 20 H 2.448304 3.390384 5.784631 4.836029 3.432433 21 C 3.364676 2.742768 4.647759 5.326684 2.853579 22 H 4.450927 3.760329 5.395575 6.263003 3.303655 23 H 3.411977 2.438712 4.829182 5.793285 3.856849 11 12 13 14 15 11 C 0.000000 12 C 2.617197 0.000000 13 C 2.393176 1.484530 0.000000 14 H 3.726912 1.110623 2.193189 0.000000 15 H 3.439245 2.238049 1.095497 2.488391 0.000000 16 H 2.238568 3.438781 2.169054 4.334441 2.604615 17 H 1.111052 3.727547 3.363828 4.836587 4.333902 18 C 1.520502 2.510400 2.853264 3.503082 3.885109 19 H 2.161420 3.265329 3.303928 4.191530 4.199631 20 H 2.168509 3.272305 3.856105 4.189382 4.917721 21 C 2.511763 1.519697 2.467418 2.211882 3.334462 22 H 3.266357 2.161023 2.798802 2.548441 3.415930 23 H 3.274031 2.168461 3.432547 2.539546 4.266595 16 17 18 19 20 16 H 0.000000 17 H 2.486588 0.000000 18 C 3.334553 2.210943 0.000000 19 H 3.415720 2.543768 1.120929 0.000000 20 H 4.266723 2.540016 1.120394 1.805393 0.000000 21 C 3.885235 3.503427 1.526377 2.180191 2.181891 22 H 4.198916 4.189673 2.180014 2.290563 2.918962 23 H 4.918291 4.191397 2.182106 2.918910 2.296847 21 22 23 21 C 0.000000 22 H 1.121020 0.000000 23 H 1.120375 1.805211 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.466773 -1.141385 -0.197079 2 6 0 0.155021 -0.758557 -0.823861 3 6 0 0.154902 0.760253 -0.821790 4 6 0 1.467267 1.143228 -0.198455 5 8 0 2.204585 0.000856 0.139837 6 1 0 0.031272 -1.215249 -1.830379 7 1 0 0.019234 1.221734 -1.823726 8 8 0 2.000449 2.212215 0.049696 9 8 0 1.999361 -2.210456 0.051910 10 6 0 -0.975813 -0.680328 1.459195 11 6 0 -1.138290 -1.308699 0.123342 12 6 0 -1.140157 1.308451 0.138980 13 6 0 -0.975987 0.665161 1.466781 14 1 0 -1.087892 2.417754 0.153019 15 1 0 -0.856102 1.289624 2.358849 16 1 0 -0.856046 -1.314949 2.344037 17 1 0 -1.091843 -2.418768 0.128387 18 6 0 -2.373271 -0.759112 -0.572865 19 1 0 -3.286531 -1.145071 -0.049920 20 1 0 -2.407321 -1.137870 -1.626746 21 6 0 -2.374191 0.767237 -0.563676 22 1 0 -3.287929 1.145448 -0.035730 23 1 0 -2.409523 1.158934 -1.612755 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2915672 0.8660905 0.6527060 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.8688281335 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.137992777650 A.U. after 15 cycles Convg = 0.2950D-08 -V/T = 0.9971 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.56987 -1.47275 -1.44777 -1.36942 -1.21519 Alpha occ. eigenvalues -- -1.18797 -1.18471 -0.97633 -0.88960 -0.85946 Alpha occ. eigenvalues -- -0.84839 -0.80047 -0.68587 -0.67304 -0.66170 Alpha occ. eigenvalues -- -0.64831 -0.62881 -0.60106 -0.58268 -0.56083 Alpha occ. eigenvalues -- -0.55793 -0.54496 -0.53385 -0.52134 -0.51382 Alpha occ. eigenvalues -- -0.49961 -0.47586 -0.45743 -0.45551 -0.44487 Alpha occ. eigenvalues -- -0.42920 -0.42532 -0.41198 -0.38560 Alpha virt. eigenvalues -- 0.00808 0.01738 0.03240 0.06152 0.07805 Alpha virt. eigenvalues -- 0.08237 0.10046 0.10135 0.10978 0.11567 Alpha virt. eigenvalues -- 0.12082 0.12322 0.12887 0.12913 0.13351 Alpha virt. eigenvalues -- 0.13933 0.14526 0.14784 0.15449 0.15642 Alpha virt. eigenvalues -- 0.15844 0.16187 0.16585 0.18172 0.19191 Alpha virt. eigenvalues -- 0.19441 0.22428 0.22832 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.690627 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.161022 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.163286 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.690215 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.249886 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856019 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.855758 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.257931 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.257897 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.164658 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.048779 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.047948 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.164953 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.875486 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.849474 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.849430 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.875760 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.155534 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.903249 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.911651 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.155664 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.903259 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.911513 Mulliken atomic charges: 1 1 C 0.309373 2 C -0.161022 3 C -0.163286 4 C 0.309785 5 O -0.249886 6 H 0.143981 7 H 0.144242 8 O -0.257931 9 O -0.257897 10 C -0.164658 11 C -0.048779 12 C -0.047948 13 C -0.164953 14 H 0.124514 15 H 0.150526 16 H 0.150570 17 H 0.124240 18 C -0.155534 19 H 0.096751 20 H 0.088349 21 C -0.155664 22 H 0.096741 23 H 0.088487 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.309373 2 C -0.017042 3 C -0.019044 4 C 0.309785 5 O -0.249886 8 O -0.257931 9 O -0.257897 10 C -0.014088 11 C 0.075461 12 C 0.076566 13 C -0.014427 18 C 0.029566 21 C 0.029565 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.4950 Y= 0.0015 Z= -1.7945 Tot= 5.7806 N-N= 4.708688281335D+02 E-N=-8.437282622398D+02 KE=-4.724232729698D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000083698 -0.000001608 -0.000029481 2 6 -0.044372466 -0.018793836 0.032443429 3 6 -0.045158184 0.019074803 0.033483818 4 6 0.000024863 -0.000024005 0.000121357 5 8 -0.000021571 0.000015790 -0.000022899 6 1 -0.000169839 0.000044234 0.000133936 7 1 0.000124731 0.000011567 -0.000099505 8 8 0.000012983 -0.000040922 -0.000032328 9 8 -0.000010479 0.000045608 0.000020362 10 6 -0.000011717 -0.000021714 0.000077638 11 6 0.044362614 0.018794801 -0.032678380 12 6 0.045173064 -0.019034405 -0.033622398 13 6 0.000003885 0.000028037 0.000064795 14 1 -0.000009701 -0.000004362 0.000058690 15 1 0.000008736 0.000013488 -0.000009750 16 1 0.000006444 -0.000013677 -0.000011598 17 1 -0.000002501 0.000012699 0.000054434 18 6 0.000043217 -0.000007971 -0.000066317 19 1 -0.000002926 0.000050595 0.000025304 20 1 0.000036034 -0.000005146 0.000012295 21 6 -0.000186332 -0.000116487 0.000059830 22 1 0.000000993 -0.000032218 0.000014379 23 1 0.000064455 0.000004727 0.000002389 ------------------------------------------------------------------- Cartesian Forces: Max 0.045173064 RMS 0.014153256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.057312377 RMS 0.006465626 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00058172 RMS(Int)= 0.00015098 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00015098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.465838 -1.141576 -0.196500 2 6 0 0.154050 -0.758734 -0.823258 3 6 0 0.154441 0.760205 -0.821583 4 6 0 1.466880 1.143060 -0.198390 5 8 0 2.203920 0.000594 0.140124 6 1 0 0.030111 -1.215546 -1.829699 7 1 0 0.018831 1.221515 -1.823606 8 8 0 2.000296 2.211984 0.049524 9 8 0 1.998305 -2.210677 0.052617 10 6 0 -0.975082 -0.680126 1.458793 11 6 0 -1.137387 -1.308305 0.122791 12 6 0 -1.140249 1.308575 0.139046 13 6 0 -0.975659 0.665295 1.466698 14 1 0 -1.088188 2.417887 0.153190 15 1 0 -0.855772 1.289660 2.358835 16 1 0 -0.855064 -1.314901 2.343490 17 1 0 -1.090629 -2.418363 0.127656 18 6 0 -2.372665 -0.758966 -0.573152 19 1 0 -3.285791 -1.145243 -0.050206 20 1 0 -2.406647 -1.137623 -1.627072 21 6 0 -2.374106 0.767321 -0.563731 22 1 0 -3.287891 1.145346 -0.035734 23 1 0 -2.409575 1.159068 -1.612786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503390 0.000000 3 C 2.393170 1.518940 0.000000 4 C 2.284637 2.393910 1.502479 0.000000 5 O 1.400940 2.388860 2.387939 1.401088 0.000000 6 H 2.175804 1.112188 2.221564 3.207568 3.175633 7 H 3.213332 2.222693 1.111416 2.178148 3.181430 8 O 3.404782 3.604933 2.504730 1.220079 2.222592 9 O 1.220065 2.505309 3.604192 3.404845 2.222534 10 C 2.985134 2.547327 2.924122 3.468926 3.508323 11 C 2.628027 1.692586 2.615224 3.590899 3.588573 12 C 3.592704 2.622023 1.702862 2.634081 3.590861 13 C 3.462935 2.923696 2.553892 2.994458 3.508753 14 H 4.394896 3.547891 2.289589 2.877007 4.084293 15 H 4.222620 3.916807 3.378744 3.457688 3.993255 16 H 3.445022 3.369855 3.916996 4.230148 3.992836 17 H 2.875897 2.282067 3.543240 4.396691 4.087244 18 C 3.875869 2.539063 2.959031 4.301193 4.693701 19 H 4.753882 3.546759 4.007612 5.276947 5.611247 20 H 4.128280 2.710506 3.287816 4.716658 5.067134 21 C 4.303942 2.964417 2.541670 3.876574 4.694849 22 H 5.277670 4.011567 3.551836 4.757553 5.612609 23 H 4.724157 3.297498 2.712798 4.126461 5.069428 6 7 8 9 10 6 H 0.000000 7 H 2.437094 0.000000 8 O 4.377336 2.901008 0.000000 9 O 2.899515 4.383888 4.422663 0.000000 10 C 3.480125 3.921510 4.382148 3.627803 0.000000 11 C 2.276812 3.394892 4.716234 3.263704 1.485212 12 C 3.408355 2.281019 3.269127 4.716262 2.392477 13 C 3.926241 3.482024 3.641008 4.372105 1.345444 14 H 4.287689 2.562132 3.097076 5.564186 3.363789 15 H 4.960309 4.273451 3.786915 5.071169 2.168955 16 H 4.267191 4.955985 5.084711 3.767257 1.095460 17 H 2.556182 4.276334 5.567768 3.096817 2.192429 18 C 2.749675 3.347416 5.323257 4.648057 2.467439 19 H 3.763874 4.434751 6.262878 5.391418 2.798711 20 H 2.446410 3.389262 5.783770 4.834915 3.432382 21 C 3.363733 2.742211 4.647421 5.326006 2.853589 22 H 4.449861 3.759880 5.395360 6.262154 3.303792 23 H 3.411438 2.438340 4.828962 5.792941 3.856813 11 12 13 14 15 11 C 0.000000 12 C 2.616933 0.000000 13 C 2.393187 1.484439 0.000000 14 H 3.726641 1.110623 2.193067 0.000000 15 H 3.439277 2.238024 1.095497 2.488329 0.000000 16 H 2.238583 3.438537 2.168982 4.334221 2.604607 17 H 1.111052 3.727285 3.363807 4.836318 4.333907 18 C 1.520534 2.510140 2.853268 3.502835 3.885149 19 H 2.161517 3.265025 3.303900 4.191267 4.199669 20 H 2.168449 3.272128 3.856119 4.189191 4.917761 21 C 2.511774 1.519622 2.467530 2.211770 3.334601 22 H 3.266528 2.160916 2.798959 2.548283 3.416137 23 H 3.273931 2.168515 3.432660 2.539560 4.266748 16 17 18 19 20 16 H 0.000000 17 H 2.486571 0.000000 18 C 3.334513 2.210960 0.000000 19 H 3.415698 2.543856 1.120929 0.000000 20 H 4.266638 2.539935 1.120394 1.805397 0.000000 21 C 3.885237 3.503414 1.526317 2.180087 2.181872 22 H 4.199068 4.189830 2.180106 2.290635 2.919057 23 H 4.918247 4.191273 2.181984 2.918777 2.296737 21 22 23 21 C 0.000000 22 H 1.121020 0.000000 23 H 1.120375 1.805193 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.466152 -1.141256 -0.197044 2 6 0 0.154121 -0.758622 -0.823421 3 6 0 0.154223 0.760318 -0.821641 4 6 0 1.466758 1.143380 -0.198778 5 8 0 2.204108 0.001032 0.139458 6 1 0 0.029998 -1.215387 -1.829860 7 1 0 0.018254 1.221670 -1.823595 8 8 0 2.000037 2.212389 0.049066 9 8 0 1.998891 -2.210273 0.051855 10 6 0 -0.974408 -0.680385 1.458941 11 6 0 -1.136955 -1.308504 0.122940 12 6 0 -1.140311 1.308375 0.139376 13 6 0 -0.975239 0.665035 1.466939 14 1 0 -1.088458 2.417695 0.153582 15 1 0 -0.855229 1.289361 2.359086 16 1 0 -0.854029 -1.315199 2.343562 17 1 0 -1.089983 -2.418553 0.127716 18 6 0 -2.372526 -0.759353 -0.572631 19 1 0 -3.285436 -1.145840 -0.049464 20 1 0 -2.406721 -1.137943 -1.626567 21 6 0 -2.374255 0.766934 -0.563104 22 1 0 -3.287969 1.144748 -0.034834 23 1 0 -2.410083 1.158745 -1.612123 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2917097 0.8665434 0.6529431 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.9149870315 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.138274132084 A.U. after 10 cycles Convg = 0.3713D-08 -V/T = 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000212560 0.000004754 -0.000053127 2 6 -0.044077506 -0.018675901 0.032274461 3 6 -0.045111675 0.019134728 0.033419841 4 6 0.000034719 -0.000037870 0.000112739 5 8 -0.000021178 -0.000011333 -0.000024317 6 1 -0.000089512 0.000058900 0.000039305 7 1 0.000133996 0.000001355 -0.000109570 8 8 0.000012184 -0.000044471 -0.000034388 9 8 -0.000016247 0.000045529 0.000023029 10 6 -0.000056879 -0.000118802 0.000237635 11 6 0.044171224 0.018728298 -0.032562694 12 6 0.045196318 -0.018923537 -0.033682619 13 6 -0.000033143 0.000058496 0.000147433 14 1 0.000001597 0.000005136 0.000050187 15 1 0.000003149 0.000012415 -0.000008490 16 1 0.000003982 -0.000018826 -0.000009773 17 1 -0.000080727 -0.000057678 0.000114033 18 6 -0.000118688 -0.000065955 -0.000049374 19 1 0.000000020 0.000043658 0.000024728 20 1 0.000024071 -0.000004122 0.000006471 21 6 -0.000249343 -0.000107486 0.000068837 22 1 -0.000009502 -0.000047122 0.000011219 23 1 0.000070580 0.000019834 0.000004435 ------------------------------------------------------------------- Cartesian Forces: Max 0.045196318 RMS 0.014116079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.057151017 RMS 0.006426611 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00058204 RMS(Int)= 0.00015101 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00015101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.466387 -1.141219 -0.197012 2 6 0 0.154561 -0.758511 -0.823652 3 6 0 0.153933 0.760427 -0.821184 4 6 0 1.466333 1.143417 -0.197871 5 8 0 2.203921 0.001115 0.140128 6 1 0 0.030870 -1.215028 -1.830257 7 1 0 0.018075 1.222026 -1.823039 8 8 0 1.999393 2.212434 0.050410 9 8 0 1.999210 -2.210228 0.051740 10 6 0 -0.975484 -0.680462 1.459111 11 6 0 -1.138384 -1.308824 0.123407 12 6 0 -1.139256 1.308061 0.138423 13 6 0 -0.975256 0.664962 1.466377 14 1 0 -1.086681 2.417352 0.152281 15 1 0 -0.855119 1.289583 2.358301 16 1 0 -0.855716 -1.314985 2.344023 17 1 0 -1.092140 -2.418901 0.128556 18 6 0 -2.373186 -0.759196 -0.572922 19 1 0 -3.286495 -1.144970 -0.049924 20 1 0 -2.407373 -1.138004 -1.626780 21 6 0 -2.373587 0.767093 -0.563966 22 1 0 -3.287190 1.145623 -0.036016 23 1 0 -2.408850 1.158690 -1.613085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503340 0.000000 3 C 2.393405 1.518940 0.000000 4 C 2.284636 2.393674 1.502529 0.000000 5 O 1.400909 2.388678 2.388123 1.401119 0.000000 6 H 2.175694 1.112188 2.221665 3.207414 3.175464 7 H 3.213487 2.222596 1.111416 2.178257 3.181599 8 O 3.404747 3.604706 2.504740 1.220079 2.222570 9 O 1.220065 2.505299 3.604419 3.404879 2.222556 10 C 2.986265 2.548353 2.924293 3.469091 3.508972 11 C 2.629751 1.694541 2.616129 3.591831 3.589877 12 C 3.591777 2.621120 1.700907 2.632355 3.589560 13 C 3.462770 2.923524 2.552864 2.993325 3.508105 14 H 4.393585 3.546721 2.287390 2.874612 4.082452 15 H 4.222300 3.916499 3.377471 3.456083 3.992263 16 H 3.446624 3.371125 3.917302 4.230469 3.993826 17 H 2.878286 2.284263 3.544408 4.398005 4.089087 18 C 3.876799 2.540152 2.959259 4.301454 4.694297 19 H 4.755159 3.548080 4.007732 5.277118 5.611978 20 H 4.129197 2.711556 3.288360 4.717230 5.067898 21 C 4.303686 2.964193 2.540583 3.875646 4.694258 22 H 5.277506 4.011452 3.550520 4.756278 5.611883 23 H 4.723590 3.296959 2.711747 4.125543 5.068668 6 7 8 9 10 6 H 0.000000 7 H 2.437099 0.000000 8 O 4.377155 2.901092 0.000000 9 O 2.899430 4.384069 4.422663 0.000000 10 C 3.481157 3.921624 4.382144 3.629006 0.000000 11 C 2.278762 3.395770 4.717014 3.265296 1.485085 12 C 3.407473 2.279068 3.267530 4.715489 2.392752 13 C 3.926124 3.480989 3.639804 4.372112 1.345444 14 H 4.286440 2.559527 3.094546 5.563033 3.364019 15 H 4.960047 4.272076 3.785003 5.071104 2.168896 16 H 4.268564 4.956243 5.084780 3.769167 1.095460 17 H 2.558791 4.277576 5.568927 3.099337 2.192294 18 C 2.751029 3.347561 5.323398 4.649036 2.467575 19 H 3.765555 4.434726 6.262814 5.392938 2.798879 20 H 2.447931 3.389847 5.784288 4.835811 3.432546 21 C 3.363587 2.740854 4.646442 5.325870 2.853585 22 H 4.449888 3.758201 5.393840 6.262225 3.303630 23 H 3.410856 2.436813 4.828063 5.792430 3.856864 11 12 13 14 15 11 C 0.000000 12 C 2.616928 0.000000 13 C 2.392907 1.484565 0.000000 14 H 3.726646 1.110623 2.193203 0.000000 15 H 3.438998 2.238064 1.095497 2.488375 0.000000 16 H 2.238543 3.438813 2.169042 4.334446 2.604607 17 H 1.111052 3.727273 3.363575 4.836314 4.333681 18 C 1.520428 2.510408 2.853274 3.503066 3.885111 19 H 2.161313 3.265497 3.304065 4.191683 4.199784 20 H 2.168564 3.272200 3.856068 4.189253 4.917676 21 C 2.511502 1.519727 2.467398 2.211898 3.334424 22 H 3.266051 2.161120 2.798796 2.548528 3.415911 23 H 3.273853 2.168400 3.432498 2.539464 4.266511 16 17 18 19 20 16 H 0.000000 17 H 2.486527 0.000000 18 C 3.334694 2.210830 0.000000 19 H 3.415929 2.543609 1.120929 0.000000 20 H 4.266877 2.540028 1.120394 1.805375 0.000000 21 C 3.885278 3.503177 1.526316 2.180281 2.181768 22 H 4.198958 4.189410 2.179910 2.290635 2.918829 23 H 4.918333 4.191204 2.182086 2.919004 2.296735 21 22 23 21 C 0.000000 22 H 1.121020 0.000000 23 H 1.120375 1.805215 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.466270 -1.141532 -0.197404 2 6 0 0.154343 -0.758623 -0.823711 3 6 0 0.153999 0.760315 -0.821349 4 6 0 1.466641 1.143104 -0.198422 5 8 0 2.204109 0.000688 0.139454 6 1 0 0.030292 -1.215188 -1.830250 7 1 0 0.017953 1.221869 -1.823200 8 8 0 1.999968 2.212039 0.049637 9 8 0 1.998962 -2.210623 0.051278 10 6 0 -0.975062 -0.680204 1.459356 11 6 0 -1.138444 -1.308629 0.123741 12 6 0 -1.138824 1.308257 0.138573 13 6 0 -0.974581 0.665220 1.466528 14 1 0 -1.086039 2.417540 0.152339 15 1 0 -0.854083 1.289882 2.358374 16 1 0 -0.855169 -1.314687 2.344280 17 1 0 -1.092406 -2.418714 0.128956 18 6 0 -2.373335 -0.758820 -0.572288 19 1 0 -3.286572 -1.144387 -0.049013 20 1 0 -2.407881 -1.137695 -1.626110 21 6 0 -2.373449 0.767470 -0.563439 22 1 0 -3.286837 1.146207 -0.035265 23 1 0 -2.408926 1.159000 -1.612576 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2917105 0.8665439 0.6529425 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.9149397047 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.138278084297 A.U. after 10 cycles Convg = 0.2841D-08 -V/T = 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000093428 0.000011769 -0.000038013 2 6 -0.044322946 -0.018850434 0.032376318 3 6 -0.044890178 0.018969069 0.033334112 4 6 0.000152310 -0.000029725 0.000097710 5 8 -0.000021260 0.000043049 -0.000024460 6 1 -0.000160461 0.000054628 0.000123994 7 1 0.000204512 -0.000002504 -0.000194524 8 8 0.000007100 -0.000041036 -0.000029725 9 8 -0.000011286 0.000049195 0.000018251 10 6 -0.000049358 -0.000053173 0.000160939 11 6 0.044382326 0.018682200 -0.032737755 12 6 0.045010153 -0.018979373 -0.033524681 13 6 -0.000040221 0.000124477 0.000224088 14 1 -0.000086908 0.000064805 0.000118617 15 1 0.000006158 0.000018624 -0.000007846 16 1 0.000000854 -0.000012622 -0.000010400 17 1 0.000008900 0.000003136 0.000045908 18 6 -0.000019977 -0.000017864 -0.000057492 19 1 -0.000013445 0.000065465 0.000022335 20 1 0.000042209 -0.000020394 0.000014136 21 6 -0.000348119 -0.000057871 0.000078074 22 1 0.000003894 -0.000025295 0.000013870 23 1 0.000052315 0.000003873 -0.000003457 ------------------------------------------------------------------- Cartesian Forces: Max 0.045010153 RMS 0.014119195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.056809828 RMS 0.006428053 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00511 0.00709 0.00859 0.00898 0.01241 Eigenvalues --- 0.01450 0.01863 0.02071 0.02089 0.02558 Eigenvalues --- 0.02939 0.03182 0.03364 0.03774 0.04339 Eigenvalues --- 0.04842 0.05051 0.05136 0.05197 0.05308 Eigenvalues --- 0.05382 0.06448 0.07037 0.07631 0.08097 Eigenvalues --- 0.08099 0.08254 0.08985 0.09444 0.09778 Eigenvalues --- 0.11711 0.12991 0.14984 0.15996 0.16001 Eigenvalues --- 0.16097 0.19124 0.22066 0.24998 0.24999 Eigenvalues --- 0.25606 0.27795 0.27923 0.30415 0.30516 Eigenvalues --- 0.30589 0.31461 0.31470 0.31524 0.31526 Eigenvalues --- 0.32024 0.32410 0.32482 0.32557 0.32641 Eigenvalues --- 0.34185 0.34189 0.35089 0.41953 0.44203 Eigenvalues --- 0.50372 0.95348 0.95355 RFO step: Lambda=-4.67578983D-02 EMin= 5.11481435D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.506 Iteration 1 RMS(Cart)= 0.02339294 RMS(Int)= 0.00056632 Iteration 2 RMS(Cart)= 0.00068546 RMS(Int)= 0.00013680 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00013680 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84095 0.00007 0.00000 0.01118 0.01120 2.85215 R2 2.64737 -0.00010 0.00000 -0.00150 -0.00160 2.64576 R3 2.30559 -0.00004 0.00000 -0.00028 -0.00028 2.30530 R4 2.87014 0.00566 0.00000 0.03221 0.03263 2.90276 R5 2.10173 -0.00012 0.00000 0.00785 0.00785 2.10958 R6 3.20279 -0.05654 0.00000 -0.19644 -0.19634 3.00646 R7 2.83932 0.00006 0.00000 0.01306 0.01309 2.85241 R8 2.10027 0.00008 0.00000 0.00960 0.00960 2.10987 R9 3.21852 -0.05731 0.00000 -0.20591 -0.20583 3.01269 R10 2.64770 -0.00012 0.00000 -0.00196 -0.00206 2.64564 R11 2.30562 -0.00004 0.00000 -0.00027 -0.00027 2.30534 R12 2.80658 -0.00124 0.00000 0.02160 0.02155 2.82812 R13 2.54264 -0.00288 0.00000 0.00265 0.00252 2.54517 R14 2.07012 0.00000 0.00000 0.00039 0.00039 2.07051 R15 2.09958 -0.00001 0.00000 0.00843 0.00843 2.10802 R16 2.87333 -0.00103 0.00000 0.01999 0.01993 2.89327 R17 2.80536 -0.00116 0.00000 0.02237 0.02231 2.82767 R18 2.09877 0.00000 0.00000 0.00962 0.00962 2.10839 R19 2.87181 -0.00087 0.00000 0.02166 0.02162 2.89343 R20 2.07019 0.00000 0.00000 0.00050 0.00050 2.07069 R21 2.11825 0.00000 0.00000 0.00024 0.00024 2.11849 R22 2.11724 -0.00001 0.00000 0.00102 0.00102 2.11825 R23 2.88444 -0.00276 0.00000 0.00273 0.00258 2.88702 R24 2.11842 0.00000 0.00000 0.00018 0.00018 2.11860 R25 2.11720 0.00000 0.00000 0.00108 0.00108 2.11829 A1 1.93069 0.00053 0.00000 0.00544 0.00553 1.93622 A2 2.33105 -0.00023 0.00000 -0.00315 -0.00320 2.32785 A3 2.02135 -0.00030 0.00000 -0.00235 -0.00240 2.01895 A4 1.82776 -0.00088 0.00000 -0.00626 -0.00633 1.82143 A5 1.94962 0.00077 0.00000 -0.01210 -0.01231 1.93731 A6 1.92854 -0.00129 0.00000 0.01087 0.01074 1.93928 A7 1.99528 -0.00060 0.00000 -0.01374 -0.01399 1.98129 A8 1.90051 0.00315 0.00000 0.00934 0.00953 1.91004 A9 1.86250 -0.00108 0.00000 0.01276 0.01282 1.87532 A10 1.82905 -0.00086 0.00000 -0.00718 -0.00728 1.82176 A11 1.99764 -0.00066 0.00000 -0.01594 -0.01623 1.98140 A12 1.89937 0.00321 0.00000 0.01118 0.01136 1.91073 A13 1.95496 0.00070 0.00000 -0.01360 -0.01387 1.94109 A14 1.92633 -0.00135 0.00000 0.01185 0.01173 1.93805 A15 1.85675 -0.00098 0.00000 0.01488 0.01498 1.87173 A16 1.93049 0.00052 0.00000 0.00533 0.00543 1.93592 A17 2.33147 -0.00024 0.00000 -0.00323 -0.00328 2.32819 A18 2.02116 -0.00029 0.00000 -0.00215 -0.00220 2.01895 A19 1.90664 0.00070 0.00000 0.00281 0.00276 1.90940 A20 2.01324 -0.00160 0.00000 -0.01106 -0.01138 2.00186 A21 2.08676 0.00079 0.00000 0.00517 0.00531 2.09208 A22 2.18312 0.00080 0.00000 0.00582 0.00597 2.18909 A23 1.85653 -0.00118 0.00000 0.01152 0.01160 1.86814 A24 1.87020 0.00194 0.00000 0.01754 0.01770 1.88790 A25 1.81994 -0.00131 0.00000 0.01645 0.01652 1.83646 A26 1.99771 -0.00103 0.00000 -0.01216 -0.01257 1.98514 A27 1.92599 0.00246 0.00000 -0.01347 -0.01376 1.91223 A28 1.97922 -0.00097 0.00000 -0.01365 -0.01407 1.96515 A29 1.85562 -0.00103 0.00000 0.01341 0.01350 1.86912 A30 1.86799 0.00179 0.00000 0.01884 0.01904 1.88703 A31 1.81522 -0.00120 0.00000 0.01853 0.01861 1.83383 A32 2.00017 -0.00104 0.00000 -0.01378 -0.01428 1.98590 A33 1.92733 0.00233 0.00000 -0.01495 -0.01530 1.91203 A34 1.98206 -0.00092 0.00000 -0.01474 -0.01527 1.96679 A35 2.01340 -0.00152 0.00000 -0.01145 -0.01177 2.00163 A36 2.18291 0.00076 0.00000 0.00624 0.00638 2.18929 A37 2.08682 0.00074 0.00000 0.00514 0.00528 2.09210 A38 1.90041 0.00043 0.00000 0.00516 0.00527 1.90568 A39 1.91048 0.00052 0.00000 0.00179 0.00185 1.91233 A40 1.93818 -0.00157 0.00000 -0.00961 -0.00993 1.92826 A41 1.87305 -0.00023 0.00000 -0.00223 -0.00229 1.87076 A42 1.91879 0.00148 0.00000 0.00683 0.00696 1.92575 A43 1.92165 -0.00057 0.00000 -0.00159 -0.00153 1.92011 A44 1.93737 -0.00155 0.00000 -0.01027 -0.01059 1.92678 A45 1.90072 0.00049 0.00000 0.00634 0.00645 1.90718 A46 1.91139 0.00043 0.00000 0.00086 0.00092 1.91230 A47 1.91846 0.00144 0.00000 0.00716 0.00731 1.92577 A48 1.92196 -0.00053 0.00000 -0.00153 -0.00150 1.92046 A49 1.87269 -0.00022 0.00000 -0.00218 -0.00223 1.87046 D1 -0.01206 0.00044 0.00000 0.00366 0.00366 -0.00840 D2 2.15666 -0.00043 0.00000 -0.02447 -0.02440 2.13225 D3 -2.05593 -0.00214 0.00000 -0.00912 -0.00925 -2.06518 D4 -3.13729 0.00085 0.00000 0.00876 0.00877 -3.12853 D5 -0.96858 -0.00002 0.00000 -0.01937 -0.01929 -0.98787 D6 1.10202 -0.00173 0.00000 -0.00402 -0.00414 1.09788 D7 0.01686 -0.00073 0.00000 -0.00747 -0.00749 0.00937 D8 -3.13790 -0.00106 0.00000 -0.01160 -0.01163 3.13365 D9 0.00299 0.00001 0.00000 0.00129 0.00127 0.00426 D10 2.15134 -0.00012 0.00000 -0.03068 -0.03052 2.12082 D11 -2.05759 0.00048 0.00000 -0.01406 -0.01398 -2.07157 D12 -2.13633 0.00003 0.00000 0.02910 0.02895 -2.10738 D13 0.01203 -0.00010 0.00000 -0.00287 -0.00285 0.00918 D14 2.08628 0.00051 0.00000 0.01375 0.01370 2.09997 D15 2.06601 -0.00044 0.00000 0.01510 0.01499 2.08100 D16 -2.06882 -0.00057 0.00000 -0.01687 -0.01680 -2.08563 D17 0.00543 0.00004 0.00000 -0.00025 -0.00026 0.00517 D18 1.03163 -0.00065 0.00000 0.00435 0.00444 1.03607 D19 -1.11238 0.00016 0.00000 0.00267 0.00278 -1.10960 D20 3.06781 0.00102 0.00000 0.00164 0.00170 3.06951 D21 -0.96678 -0.00067 0.00000 0.00063 0.00060 -0.96618 D22 -3.11079 0.00014 0.00000 -0.00105 -0.00105 -3.11184 D23 1.06940 0.00100 0.00000 -0.00208 -0.00213 1.06726 D24 -3.12864 -0.00114 0.00000 0.00392 0.00391 -3.12474 D25 1.01053 -0.00033 0.00000 0.00225 0.00225 1.01278 D26 -1.09247 0.00053 0.00000 0.00121 0.00117 -1.09130 D27 0.00690 -0.00045 0.00000 -0.00591 -0.00589 0.00100 D28 3.13508 -0.00092 0.00000 -0.01060 -0.01059 3.12448 D29 -2.16876 0.00052 0.00000 0.02676 0.02667 -2.14208 D30 0.95942 0.00005 0.00000 0.02207 0.02197 0.98140 D31 2.04907 0.00218 0.00000 0.00899 0.00912 2.05819 D32 -1.10594 0.00171 0.00000 0.00430 0.00442 -1.10152 D33 0.95755 0.00070 0.00000 0.00024 0.00027 0.95782 D34 3.10275 -0.00011 0.00000 0.00172 0.00172 3.10446 D35 -1.07761 -0.00094 0.00000 0.00297 0.00302 -1.07459 D36 -1.04055 0.00066 0.00000 -0.00391 -0.00399 -1.04454 D37 1.10465 -0.00016 0.00000 -0.00243 -0.00255 1.10210 D38 -3.07570 -0.00098 0.00000 -0.00118 -0.00124 -3.07695 D39 3.11809 0.00118 0.00000 -0.00344 -0.00342 3.11467 D40 -1.01989 0.00037 0.00000 -0.00196 -0.00197 -1.02186 D41 1.08294 -0.00045 0.00000 -0.00071 -0.00067 1.08227 D42 -0.01481 0.00074 0.00000 0.00839 0.00841 -0.00640 D43 3.13758 0.00111 0.00000 0.01219 0.01222 -3.13339 D44 1.03586 -0.00233 0.00000 -0.01518 -0.01520 1.02065 D45 3.09748 -0.00131 0.00000 0.00733 0.00725 3.10473 D46 -0.92805 -0.00135 0.00000 -0.03405 -0.03394 -0.96199 D47 -2.09398 -0.00114 0.00000 -0.00851 -0.00854 -2.10252 D48 -0.03235 -0.00012 0.00000 0.01399 0.01391 -0.01844 D49 2.22530 -0.00015 0.00000 -0.02738 -0.02728 2.19802 D50 0.00121 -0.00004 0.00000 -0.00138 -0.00138 -0.00017 D51 -3.12880 0.00123 0.00000 0.00667 0.00668 -3.12213 D52 3.13031 -0.00131 0.00000 -0.00848 -0.00849 3.12181 D53 0.00029 -0.00004 0.00000 -0.00043 -0.00043 -0.00014 D54 3.06691 0.00121 0.00000 0.01107 0.01112 3.07803 D55 1.02423 0.00095 0.00000 0.00980 0.00980 1.03403 D56 -1.10115 0.00234 0.00000 0.01687 0.01693 -1.08422 D57 -1.22896 0.00026 0.00000 0.02695 0.02686 -1.20210 D58 3.01155 -0.00001 0.00000 0.02568 0.02553 3.03708 D59 0.88617 0.00139 0.00000 0.03275 0.03266 0.91883 D60 1.03859 0.00017 0.00000 -0.01316 -0.01301 1.02558 D61 -1.00409 -0.00010 0.00000 -0.01443 -0.01434 -1.01842 D62 -3.12947 0.00130 0.00000 -0.00736 -0.00721 -3.13668 D63 -1.03132 0.00220 0.00000 0.01494 0.01497 -1.01634 D64 2.09938 0.00101 0.00000 0.00738 0.00741 2.10679 D65 -3.09100 0.00126 0.00000 -0.00956 -0.00946 -3.10046 D66 0.03969 0.00007 0.00000 -0.01712 -0.01701 0.02268 D67 0.92725 0.00135 0.00000 0.03653 0.03639 0.96364 D68 -2.22524 0.00016 0.00000 0.02897 0.02883 -2.19640 D69 1.09804 -0.00222 0.00000 -0.01726 -0.01733 1.08071 D70 -3.07074 -0.00109 0.00000 -0.01069 -0.01075 -3.08150 D71 -1.02781 -0.00083 0.00000 -0.00919 -0.00920 -1.03701 D72 -0.88638 -0.00143 0.00000 -0.03577 -0.03566 -0.92203 D73 1.22803 -0.00030 0.00000 -0.02919 -0.02908 1.19895 D74 -3.01222 -0.00004 0.00000 -0.02769 -0.02753 -3.03975 D75 3.12225 -0.00126 0.00000 0.00929 0.00911 3.13136 D76 -1.04653 -0.00013 0.00000 0.01586 0.01569 -1.03084 D77 0.99640 0.00013 0.00000 0.01736 0.01724 1.01364 D78 -0.00003 0.00007 0.00000 0.00182 0.00181 0.00178 D79 -2.10397 -0.00049 0.00000 -0.00420 -0.00418 -2.10815 D80 2.11963 -0.00077 0.00000 -0.00496 -0.00499 2.11465 D81 2.10426 0.00057 0.00000 0.00656 0.00653 2.11079 D82 0.00032 0.00001 0.00000 0.00054 0.00054 0.00086 D83 -2.05926 -0.00028 0.00000 -0.00022 -0.00027 -2.05953 D84 -2.11888 0.00084 0.00000 0.00701 0.00703 -2.11185 D85 2.06036 0.00028 0.00000 0.00099 0.00104 2.06140 D86 0.00078 0.00000 0.00000 0.00023 0.00023 0.00101 Item Value Threshold Converged? Maximum Force 0.057311 0.000450 NO RMS Force 0.006466 0.000300 NO Maximum Displacement 0.086227 0.001800 NO RMS Displacement 0.023816 0.001200 NO Predicted change in Energy=-2.019690D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.438422 -1.141502 -0.178503 2 6 0 0.110447 -0.766775 -0.790079 3 6 0 0.109273 0.769297 -0.786538 4 6 0 1.439282 1.143764 -0.178891 5 8 0 2.176747 0.000949 0.153009 6 1 0 -0.000210 -1.210004 -1.808670 7 1 0 -0.011408 1.217216 -1.802100 8 8 0 1.983163 2.210331 0.055349 9 8 0 1.981413 -2.208358 0.056376 10 6 0 -0.955191 -0.681052 1.451147 11 6 0 -1.099059 -1.299169 0.095795 12 6 0 -1.098644 1.297876 0.109655 13 6 0 -0.955102 0.665773 1.458308 14 1 0 -1.055008 2.412582 0.128246 15 1 0 -0.843360 1.296378 2.347434 16 1 0 -0.843404 -1.320856 2.333555 17 1 0 -1.059771 -2.413960 0.104142 18 6 0 -2.361591 -0.760109 -0.582104 19 1 0 -3.264184 -1.153519 -0.046080 20 1 0 -2.411875 -1.137418 -1.636426 21 6 0 -2.362508 0.767607 -0.572868 22 1 0 -3.265146 1.153457 -0.031329 23 1 0 -2.414315 1.157945 -1.622381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509293 0.000000 3 C 2.405721 1.536077 0.000000 4 C 2.285266 2.406141 1.509432 0.000000 5 O 1.400077 2.397584 2.397406 1.400014 0.000000 6 H 2.175270 1.116344 2.230330 3.204456 3.170762 7 H 3.209614 2.230528 1.116496 2.178235 3.176442 8 O 3.403852 3.617316 2.509346 1.219934 2.219996 9 O 1.219914 2.509016 3.616883 3.403819 2.220029 10 C 2.932091 2.483149 2.871207 3.423519 3.458225 11 C 2.557129 1.590949 2.552867 3.533632 3.524838 12 C 3.531332 2.556209 1.594246 2.558922 3.523079 13 C 3.416775 2.871033 2.486553 2.939724 3.457495 14 H 4.352332 3.508549 2.211959 2.815265 4.032471 15 H 4.186901 3.874317 3.317695 3.408235 3.951541 16 H 3.398431 3.312692 3.874443 4.194925 3.952627 17 H 2.817802 2.209583 3.506152 4.356923 4.038468 18 C 3.840371 2.480780 2.913081 4.270123 4.660054 19 H 4.704485 3.477245 3.952936 5.236195 5.565622 20 H 4.117080 2.686222 3.273234 4.707400 5.055038 21 C 4.271685 2.918392 2.481000 3.840615 4.660418 22 H 5.235652 3.956971 3.479170 4.706752 5.565650 23 H 4.713366 3.282026 2.686666 4.115103 5.056530 6 7 8 9 10 6 H 0.000000 7 H 2.427254 0.000000 8 O 4.371158 2.900812 0.000000 9 O 2.898610 4.377194 4.418689 0.000000 10 C 3.437759 3.883010 4.352272 3.591893 0.000000 11 C 2.200547 3.334244 4.671008 3.212085 1.496579 12 C 3.343051 2.200772 3.214508 4.667255 2.395065 13 C 3.886322 3.438737 3.603798 4.341562 1.346844 14 H 4.241152 2.498847 3.045768 5.529747 3.366096 15 H 4.926058 4.232853 3.752092 5.050888 2.173952 16 H 4.228628 4.923177 5.064482 3.735344 1.095668 17 H 2.496203 4.232997 5.535874 3.048500 2.197347 18 C 2.698701 3.304779 5.301579 4.622420 2.473524 19 H 3.709911 4.391416 6.233813 5.351585 2.792196 20 H 2.418898 3.366599 5.778052 4.828403 3.444315 21 C 3.319428 2.690879 4.621793 5.303015 2.859334 22 H 4.405076 3.704930 5.354367 6.231844 3.301371 23 H 3.386708 2.410347 4.822873 5.785555 3.867497 11 12 13 14 15 11 C 0.000000 12 C 2.597082 0.000000 13 C 2.395446 1.496337 0.000000 14 H 3.712154 1.115715 2.197815 0.000000 15 H 3.445595 2.252294 1.095762 2.493090 0.000000 16 H 2.252422 3.445089 2.173758 4.341281 2.617271 17 H 1.115515 3.712044 3.365929 4.826605 4.341176 18 C 1.531051 2.511746 2.859131 3.503958 3.887976 19 H 2.174651 3.274622 3.302251 4.198562 4.194198 20 H 2.179504 3.271701 3.866660 4.190186 4.924911 21 C 2.512961 1.531136 2.473225 2.215189 3.334003 22 H 3.274671 2.175883 2.791623 2.548641 3.397645 23 H 3.274055 2.179569 3.444152 2.546866 4.271592 16 17 18 19 20 16 H 0.000000 17 H 2.492384 0.000000 18 C 3.334726 2.213796 0.000000 19 H 3.398653 2.543760 1.121056 0.000000 20 H 4.272529 2.547022 1.120931 1.804408 0.000000 21 C 3.888014 3.503974 1.527744 2.186606 2.182363 22 H 4.192820 4.196248 2.186664 2.307023 2.924468 23 H 4.925612 4.192157 2.182633 2.924016 2.295407 21 22 23 21 C 0.000000 22 H 1.121116 0.000000 23 H 1.120948 1.804267 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.439961 -1.142359 -0.200137 2 6 0 0.104151 -0.766954 -0.793978 3 6 0 0.103912 0.769119 -0.790662 4 6 0 1.442136 1.142905 -0.200894 5 8 0 2.183308 -0.000288 0.121304 6 1 0 -0.020358 -1.210269 -1.810931 7 1 0 -0.030065 1.216957 -1.804592 8 8 0 1.989714 2.209191 0.025893 9 8 0 1.985424 -2.209496 0.027634 10 6 0 -0.931403 -0.680280 1.461270 11 6 0 -1.093720 -1.298514 0.108056 12 6 0 -1.091620 1.298532 0.121504 13 6 0 -0.930440 0.666546 1.468218 14 1 0 -1.047095 2.413215 0.139336 15 1 0 -0.806466 1.297219 2.355673 16 1 0 -0.808208 -1.320017 2.342206 17 1 0 -1.054969 -2.413327 0.116052 18 6 0 -2.364883 -0.758823 -0.553001 19 1 0 -3.260462 -1.151630 -0.004906 20 1 0 -2.429465 -1.136259 -1.606498 21 6 0 -2.364795 0.768894 -0.543993 22 1 0 -3.259895 1.155348 0.009495 23 1 0 -2.430391 1.159107 -1.592781 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3003335 0.8863281 0.6627671 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.9991946687 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.156117972713 A.U. after 12 cycles Convg = 0.9962D-08 -V/T = 0.9967 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001620019 0.001181244 -0.001770217 2 6 -0.020431527 -0.009714324 0.016741720 3 6 -0.021032804 0.010394669 0.017438578 4 6 0.001150849 -0.001217333 -0.001703775 5 8 -0.001302934 -0.000035462 -0.001057910 6 1 0.002256206 0.001375624 -0.001263846 7 1 0.002577132 -0.001397715 -0.001090049 8 8 -0.000488748 0.000089279 -0.000069348 9 8 -0.000450559 -0.000127481 0.000028670 10 6 -0.002068863 0.002023170 -0.000147539 11 6 0.021660429 0.011255754 -0.016468061 12 6 0.022291527 -0.011486353 -0.017375396 13 6 -0.001865479 -0.001972954 -0.000361403 14 1 -0.001843907 -0.000355719 0.001491738 15 1 -0.000685732 -0.000333565 -0.000996462 16 1 -0.000692669 0.000289553 -0.000947611 17 1 -0.001817934 0.000073548 0.001536913 18 6 -0.000976183 0.000030335 0.002114973 19 1 0.000957239 0.000656190 0.000137198 20 1 0.000416332 -0.000095526 0.000695825 21 6 -0.000752707 -0.000058318 0.002202800 22 1 0.001081382 -0.000638383 0.000160719 23 1 0.000398930 0.000063768 0.000702485 ------------------------------------------------------------------- Cartesian Forces: Max 0.022291527 RMS 0.007146971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.023870141 RMS 0.002796738 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.81D-02 DEPred=-2.02D-02 R= 8.97D-01 SS= 1.41D+00 RLast= 3.30D-01 DXNew= 5.0454D-01 9.8871D-01 Trust test= 8.97D-01 RLast= 3.30D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00520 0.00719 0.00860 0.00899 0.01244 Eigenvalues --- 0.01456 0.01862 0.02081 0.02132 0.02854 Eigenvalues --- 0.03020 0.03404 0.03699 0.03834 0.04388 Eigenvalues --- 0.04968 0.05061 0.05079 0.05097 0.05291 Eigenvalues --- 0.05314 0.06581 0.07342 0.07607 0.08006 Eigenvalues --- 0.08016 0.08148 0.08812 0.09405 0.09696 Eigenvalues --- 0.11952 0.12921 0.15987 0.15988 0.16156 Eigenvalues --- 0.19013 0.20136 0.22921 0.24996 0.25036 Eigenvalues --- 0.25710 0.27762 0.27935 0.30334 0.30464 Eigenvalues --- 0.30583 0.31465 0.31490 0.31525 0.31539 Eigenvalues --- 0.31998 0.32425 0.32491 0.32609 0.32642 Eigenvalues --- 0.34126 0.34188 0.34365 0.41982 0.44214 Eigenvalues --- 0.50312 0.95348 0.95355 RFO step: Lambda=-1.09237934D-03 EMin= 5.20305523D-03 Quartic linear search produced a step of 0.45549. Iteration 1 RMS(Cart)= 0.01693868 RMS(Int)= 0.00035639 Iteration 2 RMS(Cart)= 0.00034143 RMS(Int)= 0.00023388 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00023388 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85215 -0.00059 0.00510 -0.00326 0.00188 2.85403 R2 2.64576 -0.00107 -0.00073 -0.00309 -0.00397 2.64179 R3 2.30530 -0.00008 -0.00013 -0.00012 -0.00025 2.30505 R4 2.90276 0.00208 0.01486 -0.00103 0.01409 2.91685 R5 2.10958 0.00038 0.00358 0.00156 0.00514 2.11472 R6 3.00646 -0.02290 -0.08943 -0.01553 -0.10494 2.90152 R7 2.85241 -0.00099 0.00596 -0.00514 0.00088 2.85329 R8 2.10987 0.00015 0.00437 0.00026 0.00464 2.11451 R9 3.01269 -0.02387 -0.09375 -0.01826 -0.11198 2.90071 R10 2.64564 -0.00099 -0.00094 -0.00292 -0.00400 2.64164 R11 2.30534 -0.00015 -0.00013 -0.00023 -0.00035 2.30499 R12 2.82812 -0.00241 0.00981 -0.01001 -0.00019 2.82793 R13 2.54517 -0.00480 0.00115 -0.01103 -0.00984 2.53532 R14 2.07051 -0.00100 0.00018 -0.00426 -0.00408 2.06643 R15 2.10802 -0.00013 0.00384 -0.00089 0.00295 2.11097 R16 2.89327 -0.00273 0.00908 -0.01156 -0.00254 2.89072 R17 2.82767 -0.00240 0.01016 -0.00997 0.00023 2.82790 R18 2.10839 -0.00040 0.00438 -0.00209 0.00229 2.11069 R19 2.89343 -0.00290 0.00985 -0.01252 -0.00268 2.89074 R20 2.07069 -0.00107 0.00023 -0.00455 -0.00432 2.06637 R21 2.11849 -0.00094 0.00011 -0.00431 -0.00420 2.11429 R22 2.11825 -0.00064 0.00046 -0.00297 -0.00251 2.11575 R23 2.88702 -0.00353 0.00118 -0.01042 -0.00936 2.87766 R24 2.11860 -0.00101 0.00008 -0.00466 -0.00458 2.11402 R25 2.11829 -0.00065 0.00049 -0.00304 -0.00255 2.11574 A1 1.93622 0.00014 0.00252 -0.00091 0.00173 1.93795 A2 2.32785 -0.00053 -0.00146 -0.00226 -0.00379 2.32406 A3 2.01895 0.00039 -0.00109 0.00315 0.00200 2.02094 A4 1.82143 -0.00048 -0.00288 -0.00027 -0.00324 1.81819 A5 1.93731 -0.00086 -0.00561 -0.01493 -0.02110 1.91621 A6 1.93928 0.00076 0.00489 0.01546 0.02022 1.95950 A7 1.98129 -0.00074 -0.00637 -0.01369 -0.02039 1.96090 A8 1.91004 0.00067 0.00434 -0.00170 0.00265 1.91269 A9 1.87532 0.00066 0.00584 0.01514 0.02123 1.89655 A10 1.82176 -0.00045 -0.00332 0.00036 -0.00306 1.81870 A11 1.98140 -0.00075 -0.00739 -0.01174 -0.01949 1.96191 A12 1.91073 0.00075 0.00517 -0.00284 0.00235 1.91308 A13 1.94109 -0.00092 -0.00632 -0.01481 -0.02171 1.91938 A14 1.93805 0.00070 0.00534 0.01430 0.01952 1.95758 A15 1.87173 0.00070 0.00682 0.01475 0.02182 1.89355 A16 1.93592 0.00027 0.00247 -0.00054 0.00206 1.93798 A17 2.32819 -0.00065 -0.00150 -0.00281 -0.00440 2.32379 A18 2.01895 0.00038 -0.00100 0.00323 0.00214 2.02109 A19 1.90940 0.00053 0.00126 0.00133 0.00251 1.91191 A20 2.00186 -0.00060 -0.00518 -0.00165 -0.00717 1.99468 A21 2.09208 -0.00006 0.00242 -0.00223 0.00033 2.09241 A22 2.18909 0.00065 0.00272 0.00410 0.00697 2.19605 A23 1.86814 0.00061 0.00529 0.01412 0.01962 1.88776 A24 1.88790 0.00121 0.00806 0.01590 0.02415 1.91205 A25 1.83646 0.00080 0.00752 0.00962 0.01745 1.85390 A26 1.98514 -0.00065 -0.00572 -0.00958 -0.01623 1.96891 A27 1.91223 -0.00080 -0.00627 -0.01792 -0.02487 1.88735 A28 1.96515 -0.00093 -0.00641 -0.00849 -0.01581 1.94934 A29 1.86912 0.00076 0.00615 0.01318 0.01953 1.88865 A30 1.88703 0.00100 0.00867 0.01328 0.02216 1.90919 A31 1.83383 0.00096 0.00847 0.00952 0.01830 1.85212 A32 1.98590 -0.00062 -0.00650 -0.00830 -0.01574 1.97016 A33 1.91203 -0.00091 -0.00697 -0.01632 -0.02397 1.88806 A34 1.96679 -0.00091 -0.00696 -0.00793 -0.01583 1.95096 A35 2.00163 -0.00043 -0.00536 -0.00062 -0.00631 1.99532 A36 2.18929 0.00055 0.00291 0.00344 0.00647 2.19576 A37 2.09210 -0.00013 0.00240 -0.00255 -0.00002 2.09208 A38 1.90568 0.00007 0.00240 -0.00464 -0.00213 1.90356 A39 1.91233 0.00003 0.00084 -0.00297 -0.00204 1.91029 A40 1.92826 -0.00082 -0.00452 -0.00185 -0.00670 1.92155 A41 1.87076 0.00011 -0.00104 0.00661 0.00551 1.87627 A42 1.92575 0.00067 0.00317 -0.00032 0.00292 1.92867 A43 1.92011 -0.00003 -0.00070 0.00332 0.00271 1.92282 A44 1.92678 -0.00064 -0.00482 -0.00049 -0.00559 1.92120 A45 1.90718 0.00004 0.00294 -0.00643 -0.00340 1.90378 A46 1.91230 -0.00009 0.00042 -0.00240 -0.00191 1.91039 A47 1.92577 0.00058 0.00333 -0.00097 0.00242 1.92819 A48 1.92046 -0.00002 -0.00068 0.00379 0.00317 1.92363 A49 1.87046 0.00015 -0.00101 0.00659 0.00552 1.87597 D1 -0.00840 0.00027 0.00167 -0.00067 0.00096 -0.00745 D2 2.13225 -0.00139 -0.01112 -0.02553 -0.03636 2.09589 D3 -2.06518 -0.00063 -0.00421 -0.00614 -0.01042 -2.07560 D4 -3.12853 0.00055 0.00399 0.00055 0.00446 -3.12407 D5 -0.98787 -0.00111 -0.00879 -0.02432 -0.03285 -1.02072 D6 1.09788 -0.00034 -0.00188 -0.00492 -0.00692 1.09096 D7 0.00937 -0.00042 -0.00341 0.00459 0.00124 0.01062 D8 3.13365 -0.00067 -0.00530 0.00355 -0.00167 3.13198 D9 0.00426 -0.00001 0.00058 -0.00313 -0.00255 0.00171 D10 2.12082 -0.00187 -0.01390 -0.02770 -0.04140 2.07942 D11 -2.07157 -0.00095 -0.00637 -0.01863 -0.02487 -2.09644 D12 -2.10738 0.00177 0.01319 0.02302 0.03600 -2.07138 D13 0.00918 -0.00009 -0.00130 -0.00155 -0.00284 0.00633 D14 2.09997 0.00083 0.00624 0.00752 0.01368 2.11365 D15 2.08100 0.00094 0.00683 0.01395 0.02063 2.10163 D16 -2.08563 -0.00092 -0.00765 -0.01062 -0.01821 -2.10384 D17 0.00517 0.00000 -0.00012 -0.00156 -0.00169 0.00348 D18 1.03607 0.00051 0.00202 0.01485 0.01702 1.05309 D19 -1.10960 0.00023 0.00127 0.00883 0.01016 -1.09943 D20 3.06951 0.00026 0.00077 0.00545 0.00622 3.07573 D21 -0.96618 0.00027 0.00027 0.00741 0.00772 -0.95845 D22 -3.11184 -0.00001 -0.00048 0.00140 0.00087 -3.11097 D23 1.06726 0.00002 -0.00097 -0.00198 -0.00307 1.06419 D24 -3.12474 0.00034 0.00178 0.01563 0.01760 -3.10714 D25 1.01278 0.00006 0.00103 0.00962 0.01074 1.02353 D26 -1.09130 0.00009 0.00053 0.00623 0.00680 -1.08450 D27 0.00100 -0.00024 -0.00268 0.00610 0.00347 0.00447 D28 3.12448 -0.00062 -0.00483 -0.00299 -0.00772 3.11676 D29 -2.14208 0.00146 0.01215 0.02827 0.04012 -2.10196 D30 0.98140 0.00109 0.01001 0.01919 0.02894 1.01033 D31 2.05819 0.00073 0.00415 0.01001 0.01424 2.07243 D32 -1.10152 0.00036 0.00201 0.00092 0.00306 -1.09846 D33 0.95782 -0.00024 0.00012 -0.00457 -0.00446 0.95336 D34 3.10446 0.00004 0.00078 0.00092 0.00174 3.10620 D35 -1.07459 -0.00001 0.00138 0.00351 0.00496 -1.06963 D36 -1.04454 -0.00053 -0.00182 -0.01144 -0.01338 -1.05793 D37 1.10210 -0.00026 -0.00116 -0.00595 -0.00719 1.09492 D38 -3.07695 -0.00030 -0.00057 -0.00336 -0.00397 -3.08092 D39 3.11467 -0.00026 -0.00156 -0.01135 -0.01305 3.10162 D40 -1.02186 0.00001 -0.00090 -0.00585 -0.00686 -1.02873 D41 1.08227 -0.00003 -0.00031 -0.00326 -0.00364 1.07863 D42 -0.00640 0.00042 0.00383 -0.00677 -0.00301 -0.00942 D43 -3.13339 0.00073 0.00556 0.00062 0.00612 -3.12726 D44 1.02065 -0.00119 -0.00693 -0.00888 -0.01578 1.00488 D45 3.10473 0.00034 0.00330 0.01476 0.01785 3.12258 D46 -0.96199 -0.00206 -0.01546 -0.01872 -0.03385 -0.99585 D47 -2.10252 -0.00076 -0.00389 -0.02152 -0.02541 -2.12793 D48 -0.01844 0.00078 0.00634 0.00212 0.00822 -0.01022 D49 2.19802 -0.00162 -0.01242 -0.03135 -0.04348 2.15453 D50 -0.00017 -0.00002 -0.00063 0.00229 0.00164 0.00147 D51 -3.12213 0.00042 0.00304 -0.01417 -0.01121 -3.13334 D52 3.12181 -0.00049 -0.00387 0.01565 0.01184 3.13366 D53 -0.00014 -0.00006 -0.00020 -0.00080 -0.00101 -0.00115 D54 3.07803 0.00072 0.00507 0.00944 0.01456 3.09260 D55 1.03403 0.00053 0.00446 0.00584 0.01032 1.04435 D56 -1.08422 0.00107 0.00771 0.00484 0.01257 -1.07166 D57 -1.20210 0.00148 0.01223 0.02246 0.03443 -1.16767 D58 3.03708 0.00129 0.01163 0.01887 0.03018 3.06726 D59 0.91883 0.00183 0.01488 0.01786 0.03243 0.95126 D60 1.02558 -0.00074 -0.00593 -0.01112 -0.01679 1.00879 D61 -1.01842 -0.00093 -0.00653 -0.01472 -0.02103 -1.03946 D62 -3.13668 -0.00039 -0.00328 -0.01572 -0.01879 3.12772 D63 -1.01634 0.00097 0.00682 0.00376 0.01054 -1.00580 D64 2.10679 0.00057 0.00338 0.01929 0.02265 2.12944 D65 -3.10046 -0.00042 -0.00431 -0.01676 -0.02086 -3.12132 D66 0.02268 -0.00082 -0.00775 -0.00123 -0.00876 0.01392 D67 0.96364 0.00204 0.01658 0.01376 0.03001 0.99366 D68 -2.19640 0.00164 0.01313 0.02929 0.04212 -2.15428 D69 1.08071 -0.00087 -0.00789 0.00056 -0.00736 1.07335 D70 -3.08150 -0.00053 -0.00490 -0.00513 -0.01009 -3.09158 D71 -1.03701 -0.00038 -0.00419 -0.00228 -0.00649 -1.04350 D72 -0.92203 -0.00183 -0.01624 -0.01207 -0.02801 -0.95004 D73 1.19895 -0.00149 -0.01325 -0.01777 -0.03073 1.16822 D74 -3.03975 -0.00134 -0.01254 -0.01491 -0.02714 -3.06689 D75 3.13136 0.00044 0.00415 0.01822 0.02213 -3.12970 D76 -1.03084 0.00078 0.00715 0.01253 0.01940 -1.01144 D77 1.01364 0.00093 0.00785 0.01538 0.02300 1.03664 D78 0.00178 0.00006 0.00082 -0.00300 -0.00218 -0.00040 D79 -2.10815 0.00005 -0.00190 0.00600 0.00414 -2.10401 D80 2.11465 -0.00048 -0.00227 -0.00384 -0.00613 2.10852 D81 2.11079 0.00005 0.00297 -0.01023 -0.00731 2.10348 D82 0.00086 0.00004 0.00025 -0.00123 -0.00099 -0.00013 D83 -2.05953 -0.00049 -0.00012 -0.01107 -0.01126 -2.07078 D84 -2.11185 0.00057 0.00320 -0.00026 0.00296 -2.10890 D85 2.06140 0.00056 0.00047 0.00874 0.00927 2.07067 D86 0.00101 0.00003 0.00011 -0.00110 -0.00099 0.00002 Item Value Threshold Converged? Maximum Force 0.023870 0.000450 NO RMS Force 0.002797 0.000300 NO Maximum Displacement 0.087552 0.001800 NO RMS Displacement 0.017084 0.001200 NO Predicted change in Energy=-4.935335D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.435868 -1.140450 -0.183254 2 6 0 0.093858 -0.769651 -0.768478 3 6 0 0.092795 0.773871 -0.763496 4 6 0 1.434774 1.143392 -0.178405 5 8 0 2.177554 0.001205 0.134329 6 1 0 0.000861 -1.191945 -1.800623 7 1 0 -0.007263 1.203688 -1.791743 8 8 0 1.984140 2.210244 0.040249 9 8 0 1.984482 -2.207659 0.035737 10 6 0 -0.966839 -0.678675 1.444188 11 6 0 -1.074950 -1.287982 0.081654 12 6 0 -1.073265 1.285511 0.093664 13 6 0 -0.964939 0.662946 1.450153 14 1 0 -1.048652 2.401733 0.124882 15 1 0 -0.887020 1.298663 2.336428 16 1 0 -0.889734 -1.322741 2.324525 17 1 0 -1.054758 -2.404656 0.103775 18 6 0 -2.350090 -0.758558 -0.576926 19 1 0 -3.238442 -1.152320 -0.022332 20 1 0 -2.412986 -1.139894 -1.627707 21 6 0 -2.349042 0.764218 -0.570172 22 1 0 -3.236973 1.153716 -0.012192 23 1 0 -2.411411 1.155796 -1.617207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510288 0.000000 3 C 2.409389 1.543531 0.000000 4 C 2.283848 2.409560 1.509896 0.000000 5 O 1.397975 2.398139 2.397775 1.397897 0.000000 6 H 2.162817 1.119063 2.224526 3.184571 3.147322 7 H 3.188236 2.225166 1.118948 2.164710 3.151055 8 O 3.402603 3.620357 2.507262 1.219749 2.219485 9 O 1.219782 2.507805 3.620328 3.402584 2.219477 10 C 2.938504 2.455452 2.847207 3.423519 3.473496 11 C 2.529061 1.535416 2.515780 3.503987 3.499080 12 C 3.501103 2.515782 1.534990 2.526752 3.495557 13 C 3.418206 2.845296 2.455881 2.939668 3.470526 14 H 4.337608 3.487276 2.177625 2.800501 4.021321 15 H 4.206409 3.857523 3.293171 3.426254 3.990520 16 H 3.424998 3.292420 3.859666 4.213052 3.994753 17 H 2.807815 2.180226 3.488851 4.343506 4.029509 18 C 3.825480 2.451468 2.889781 4.254577 4.645717 19 H 4.677094 3.436188 3.918760 5.208992 5.539691 20 H 4.110976 2.675747 3.269296 4.703098 5.047766 21 C 4.254763 2.891339 2.449497 3.822893 4.644198 22 H 5.208445 3.919916 3.434544 4.674714 5.537766 23 H 4.704309 3.271706 2.673151 4.106512 5.045746 6 7 8 9 10 6 H 0.000000 7 H 2.395663 0.000000 8 O 4.347079 2.887047 0.000000 9 O 2.887671 4.352473 4.417906 0.000000 10 C 3.424717 3.864625 4.361786 3.609962 0.000000 11 C 2.170152 3.295147 4.647293 3.195003 1.496477 12 C 3.298463 2.167444 3.194637 4.642780 2.386058 13 C 3.865350 3.423366 3.616494 4.352015 1.341636 14 H 4.209936 2.488625 3.040010 5.518545 3.352040 15 H 4.909852 4.221942 3.787740 5.082617 2.170790 16 H 4.222216 4.909711 5.095003 3.779253 1.093508 17 H 2.492335 4.208371 5.525961 3.046378 2.187110 18 C 2.685559 3.288621 5.289635 4.611265 2.450443 19 H 3.695534 4.372883 6.211772 5.328794 2.745032 20 H 2.420592 3.362556 5.774099 4.821296 3.426457 21 C 3.295850 2.677554 4.608695 5.289481 2.837265 22 H 4.379975 3.687861 5.327196 6.210051 3.260707 23 H 3.371140 2.410950 4.814550 5.776584 3.850223 11 12 13 14 15 11 C 0.000000 12 C 2.573522 0.000000 13 C 2.385584 1.496458 0.000000 14 H 3.690061 1.116929 2.187860 0.000000 15 H 3.436576 2.250523 1.093476 2.476656 0.000000 16 H 2.250774 3.437064 2.170976 4.328439 2.621432 17 H 1.117076 3.690228 3.351266 4.806439 4.327522 18 C 1.529706 2.501638 2.836964 3.489085 3.854914 19 H 2.170234 3.262586 3.260709 4.177097 4.135245 20 H 2.175819 3.261987 3.849714 4.180442 4.897908 21 C 2.501942 1.529716 2.451063 2.203535 3.297191 22 H 3.262673 2.170302 2.746170 2.522912 3.325554 23 H 3.262561 2.175900 3.426935 2.538572 4.239742 16 17 18 19 20 16 H 0.000000 17 H 2.475783 0.000000 18 C 3.296871 2.202471 0.000000 19 H 3.324637 2.520461 1.118835 0.000000 20 H 4.239560 2.538196 1.119604 1.805204 0.000000 21 C 3.855418 3.488717 1.522791 2.182723 2.179016 22 H 4.135531 4.175826 2.182264 2.306059 2.923951 23 H 4.898561 4.180802 2.179609 2.924894 2.295714 21 22 23 21 C 0.000000 22 H 1.118692 0.000000 23 H 1.119600 1.804891 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.436820 -1.142403 -0.191166 2 6 0 0.091044 -0.770574 -0.767013 3 6 0 0.091896 0.772954 -0.763652 4 6 0 1.438541 1.141443 -0.188720 5 8 0 2.182184 -0.001325 0.119813 6 1 0 -0.009967 -1.193833 -1.798008 7 1 0 -0.015112 1.201816 -1.791598 8 8 0 1.990780 2.207850 0.024810 9 8 0 1.985713 -2.210053 0.024957 10 6 0 -0.953429 -0.675983 1.453207 11 6 0 -1.072184 -1.286583 0.092138 12 6 0 -1.067279 1.286918 0.101420 13 6 0 -0.949853 0.665640 1.457742 14 1 0 -1.041082 2.403140 0.131280 15 1 0 -0.864720 1.302188 2.342756 16 1 0 -0.870711 -1.319221 2.333639 17 1 0 -1.053190 -2.403257 0.115291 18 6 0 -2.351432 -0.756287 -0.557715 19 1 0 -3.236207 -1.148380 0.003736 20 1 0 -2.422429 -1.138645 -1.607608 21 6 0 -2.348481 0.766493 -0.552576 22 1 0 -3.231858 1.157662 0.011431 23 1 0 -2.417983 1.157051 -1.599543 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3100257 0.8931119 0.6658313 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.2387534426 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.159560174735 A.U. after 13 cycles Convg = 0.2346D-08 -V/T = 0.9966 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002107427 -0.000185214 -0.001199855 2 6 0.001177931 -0.002374077 -0.000323590 3 6 0.001148983 0.002203373 -0.000112520 4 6 0.002525131 0.000121353 -0.001813205 5 8 0.000665301 -0.000044558 -0.000161570 6 1 0.001834245 0.000869933 -0.001705744 7 1 0.002205058 -0.000915163 -0.001869424 8 8 -0.000098909 0.000326586 0.000410971 9 8 -0.000086945 -0.000220694 0.000178792 10 6 -0.000551900 -0.002776799 0.004832975 11 6 0.002170550 -0.003539667 -0.002001806 12 6 0.002016360 0.003428799 -0.001961527 13 6 -0.000865458 0.002884704 0.004922663 14 1 -0.001331226 0.001312168 0.001289396 15 1 -0.000354668 0.000486851 0.000332718 16 1 -0.000401651 -0.000459837 0.000301650 17 1 -0.001061005 -0.001194228 0.001087261 18 6 -0.004625609 -0.001652729 -0.001353877 19 1 -0.000517655 0.000087899 0.000346832 20 1 -0.000272572 -0.000423456 -0.000284393 21 6 -0.004819503 0.001717862 -0.001026479 22 1 -0.000597295 -0.000023533 0.000401138 23 1 -0.000266590 0.000370426 -0.000290406 ------------------------------------------------------------------- Cartesian Forces: Max 0.004922663 RMS 0.001769859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007300066 RMS 0.001398614 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -3.44D-03 DEPred=-4.94D-03 R= 6.97D-01 SS= 1.41D+00 RLast= 2.48D-01 DXNew= 8.4853D-01 7.4490D-01 Trust test= 6.97D-01 RLast= 2.48D-01 DXMaxT set to 7.45D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00525 0.00724 0.00862 0.00902 0.01244 Eigenvalues --- 0.01461 0.01863 0.02091 0.02160 0.02816 Eigenvalues --- 0.03075 0.03457 0.03884 0.04331 0.04426 Eigenvalues --- 0.04869 0.04958 0.05072 0.05123 0.05279 Eigenvalues --- 0.05382 0.06474 0.07579 0.07811 0.07945 Eigenvalues --- 0.07947 0.08060 0.08720 0.09355 0.09516 Eigenvalues --- 0.12051 0.12908 0.15982 0.16002 0.16290 Eigenvalues --- 0.18900 0.21417 0.24522 0.24992 0.25131 Eigenvalues --- 0.25718 0.27732 0.28350 0.30252 0.30573 Eigenvalues --- 0.30886 0.31465 0.31488 0.31525 0.31538 Eigenvalues --- 0.32065 0.32423 0.32490 0.32600 0.32642 Eigenvalues --- 0.34188 0.34214 0.41933 0.44221 0.45096 Eigenvalues --- 0.51793 0.95350 0.95356 RFO step: Lambda=-1.27509657D-03 EMin= 5.24833256D-03 Quartic linear search produced a step of -0.04675. Iteration 1 RMS(Cart)= 0.01580448 RMS(Int)= 0.00014383 Iteration 2 RMS(Cart)= 0.00016420 RMS(Int)= 0.00006139 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85403 0.00164 -0.00009 0.00570 0.00562 2.85966 R2 2.64179 0.00062 0.00019 0.00078 0.00091 2.64270 R3 2.30505 0.00019 0.00001 0.00017 0.00018 2.30523 R4 2.91685 0.00351 -0.00066 0.00928 0.00866 2.92551 R5 2.11472 0.00109 -0.00024 0.00399 0.00375 2.11847 R6 2.90152 0.00662 0.00491 -0.01382 -0.00892 2.89259 R7 2.85329 0.00183 -0.00004 0.00560 0.00558 2.85887 R8 2.11451 0.00117 -0.00022 0.00364 0.00342 2.11793 R9 2.90071 0.00730 0.00524 -0.00273 0.00250 2.90321 R10 2.64164 0.00064 0.00019 0.00101 0.00115 2.64279 R11 2.30499 0.00031 0.00002 0.00028 0.00030 2.30529 R12 2.82793 0.00515 0.00001 0.01626 0.01630 2.84423 R13 2.53532 0.00443 0.00046 0.00845 0.00896 2.54429 R14 2.06643 0.00049 0.00019 0.00118 0.00137 2.06780 R15 2.11097 0.00120 -0.00014 0.00415 0.00401 2.11498 R16 2.89072 0.00557 0.00012 0.01843 0.01855 2.90927 R17 2.82790 0.00506 -0.00001 0.01524 0.01524 2.84314 R18 2.11069 0.00132 -0.00011 0.00401 0.00390 2.11459 R19 2.89074 0.00556 0.00013 0.01786 0.01797 2.90872 R20 2.06637 0.00053 0.00020 0.00125 0.00145 2.06782 R21 2.11429 0.00055 0.00020 0.00144 0.00164 2.11593 R22 2.11575 0.00043 0.00012 0.00120 0.00132 2.11706 R23 2.87766 0.00337 0.00044 0.01134 0.01175 2.88941 R24 2.11402 0.00067 0.00021 0.00178 0.00200 2.11602 R25 2.11574 0.00042 0.00012 0.00115 0.00127 2.11700 A1 1.93795 0.00026 -0.00008 0.00096 0.00093 1.93887 A2 2.32406 -0.00025 0.00018 -0.00114 -0.00099 2.32307 A3 2.02094 -0.00001 -0.00009 0.00017 0.00006 2.02100 A4 1.81819 -0.00047 0.00015 -0.00157 -0.00145 1.81674 A5 1.91621 -0.00092 0.00099 -0.01659 -0.01583 1.90038 A6 1.95950 0.00131 -0.00095 0.01650 0.01551 1.97500 A7 1.96090 -0.00048 0.00095 -0.01729 -0.01643 1.94447 A8 1.91269 -0.00007 -0.00012 0.00199 0.00182 1.91451 A9 1.89655 0.00060 -0.00099 0.01600 0.01511 1.91166 A10 1.81870 -0.00046 0.00014 -0.00159 -0.00148 1.81722 A11 1.96191 -0.00052 0.00091 -0.01692 -0.01611 1.94580 A12 1.91308 -0.00026 -0.00011 0.00008 -0.00007 1.91301 A13 1.91938 -0.00106 0.00102 -0.01839 -0.01763 1.90175 A14 1.95758 0.00149 -0.00091 0.01857 0.01761 1.97519 A15 1.89355 0.00077 -0.00102 0.01734 0.01642 1.90997 A16 1.93798 0.00016 -0.00010 0.00096 0.00090 1.93888 A17 2.32379 -0.00018 0.00021 -0.00094 -0.00077 2.32302 A18 2.02109 0.00002 -0.00010 0.00015 0.00002 2.02111 A19 1.91191 0.00051 -0.00012 0.00121 0.00106 1.91296 A20 1.99468 -0.00023 0.00034 -0.00202 -0.00172 1.99297 A21 2.09241 -0.00010 -0.00002 -0.00043 -0.00047 2.09195 A22 2.19605 0.00034 -0.00033 0.00256 0.00222 2.19827 A23 1.88776 0.00078 -0.00092 0.01069 0.00982 1.89757 A24 1.91205 0.00032 -0.00113 0.01455 0.01345 1.92550 A25 1.85390 0.00078 -0.00082 0.01122 0.01048 1.86438 A26 1.96891 -0.00043 0.00076 -0.01122 -0.01062 1.95829 A27 1.88735 -0.00105 0.00116 -0.01571 -0.01467 1.87269 A28 1.94934 -0.00031 0.00074 -0.00784 -0.00734 1.94200 A29 1.88865 0.00071 -0.00091 0.00891 0.00805 1.89670 A30 1.90919 0.00054 -0.00104 0.01689 0.01587 1.92507 A31 1.85212 0.00077 -0.00086 0.01085 0.01007 1.86219 A32 1.97016 -0.00053 0.00074 -0.01116 -0.01059 1.95957 A33 1.88806 -0.00101 0.00112 -0.01585 -0.01485 1.87321 A34 1.95096 -0.00038 0.00074 -0.00795 -0.00746 1.94350 A35 1.99532 -0.00029 0.00029 -0.00265 -0.00240 1.99292 A36 2.19576 0.00037 -0.00030 0.00280 0.00250 2.19826 A37 2.09208 -0.00008 0.00000 -0.00009 -0.00008 2.09200 A38 1.90356 0.00007 0.00010 -0.00038 -0.00029 1.90326 A39 1.91029 0.00000 0.00010 0.00255 0.00265 1.91294 A40 1.92155 0.00005 0.00031 -0.00268 -0.00237 1.91918 A41 1.87627 -0.00005 -0.00026 -0.00034 -0.00059 1.87568 A42 1.92867 -0.00006 -0.00014 -0.00406 -0.00421 1.92446 A43 1.92282 -0.00001 -0.00013 0.00498 0.00486 1.92768 A44 1.92120 -0.00002 0.00026 -0.00264 -0.00239 1.91880 A45 1.90378 0.00008 0.00016 -0.00030 -0.00015 1.90363 A46 1.91039 0.00004 0.00009 0.00253 0.00262 1.91302 A47 1.92819 0.00002 -0.00011 -0.00331 -0.00343 1.92476 A48 1.92363 -0.00007 -0.00015 0.00405 0.00392 1.92755 A49 1.87597 -0.00005 -0.00026 -0.00026 -0.00051 1.87546 D1 -0.00745 0.00007 -0.00004 -0.00166 -0.00172 -0.00916 D2 2.09589 -0.00122 0.00170 -0.03128 -0.02946 2.06644 D3 -2.07560 -0.00023 0.00049 -0.01150 -0.01103 -2.08663 D4 -3.12407 0.00031 -0.00021 -0.00127 -0.00151 -3.12558 D5 -1.02072 -0.00098 0.00154 -0.03089 -0.02925 -1.04998 D6 1.09096 0.00001 0.00032 -0.01111 -0.01082 1.08014 D7 0.01062 -0.00020 -0.00006 0.00314 0.00311 0.01373 D8 3.13198 -0.00040 0.00008 0.00280 0.00292 3.13490 D9 0.00171 0.00008 0.00012 -0.00031 -0.00019 0.00152 D10 2.07942 -0.00174 0.00194 -0.03211 -0.03012 2.04930 D11 -2.09644 -0.00128 0.00116 -0.02125 -0.02003 -2.11647 D12 -2.07138 0.00171 -0.00168 0.02940 0.02765 -2.04373 D13 0.00633 -0.00011 0.00013 -0.00240 -0.00228 0.00405 D14 2.11365 0.00034 -0.00064 0.00846 0.00781 2.12146 D15 2.10163 0.00132 -0.00096 0.01917 0.01815 2.11978 D16 -2.10384 -0.00050 0.00085 -0.01263 -0.01178 -2.11562 D17 0.00348 -0.00005 0.00008 -0.00177 -0.00169 0.00179 D18 1.05309 0.00025 -0.00080 0.01435 0.01359 1.06667 D19 -1.09943 0.00008 -0.00048 0.01221 0.01175 -1.08768 D20 3.07573 -0.00019 -0.00029 0.00700 0.00672 3.08245 D21 -0.95845 0.00010 -0.00036 0.00537 0.00500 -0.95346 D22 -3.11097 -0.00007 -0.00004 0.00323 0.00317 -3.10781 D23 1.06419 -0.00034 0.00014 -0.00198 -0.00187 1.06232 D24 -3.10714 0.00036 -0.00082 0.01518 0.01442 -3.09272 D25 1.02353 0.00018 -0.00050 0.01303 0.01259 1.03612 D26 -1.08450 -0.00009 -0.00032 0.00782 0.00755 -1.07694 D27 0.00447 -0.00021 -0.00016 0.00219 0.00205 0.00652 D28 3.11676 -0.00022 0.00036 0.00937 0.00977 3.12653 D29 -2.10196 0.00120 -0.00188 0.03244 0.03042 -2.07154 D30 1.01033 0.00119 -0.00135 0.03963 0.03814 1.04847 D31 2.07243 -0.00003 -0.00067 0.01078 0.01015 2.08258 D32 -1.09846 -0.00004 -0.00014 0.01796 0.01787 -1.08059 D33 0.95336 -0.00003 0.00021 -0.00324 -0.00304 0.95032 D34 3.10620 0.00012 -0.00008 -0.00073 -0.00080 3.10541 D35 -1.06963 0.00041 -0.00023 0.00532 0.00514 -1.06449 D36 -1.05793 -0.00018 0.00063 -0.01222 -0.01163 -1.06955 D37 1.09492 -0.00003 0.00034 -0.00971 -0.00938 1.08553 D38 -3.08092 0.00025 0.00019 -0.00366 -0.00345 -3.08437 D39 3.10162 -0.00033 0.00061 -0.01294 -0.01244 3.08918 D40 -1.02873 -0.00019 0.00032 -0.01043 -0.01020 -1.03892 D41 1.07863 0.00010 0.00017 -0.00438 -0.00426 1.07437 D42 -0.00942 0.00026 0.00014 -0.00335 -0.00324 -0.01266 D43 -3.12726 0.00027 -0.00029 -0.00915 -0.00949 -3.13675 D44 1.00488 -0.00010 0.00074 -0.00521 -0.00445 1.00042 D45 3.12258 0.00057 -0.00083 0.01334 0.01244 3.13502 D46 -0.99585 -0.00088 0.00158 -0.01577 -0.01412 -1.00997 D47 -2.12793 -0.00018 0.00119 -0.01764 -0.01644 -2.14436 D48 -0.01022 0.00049 -0.00038 0.00091 0.00046 -0.00976 D49 2.15453 -0.00096 0.00203 -0.02820 -0.02610 2.12843 D50 0.00147 -0.00002 -0.00008 -0.00119 -0.00127 0.00019 D51 -3.13334 -0.00005 0.00052 -0.01181 -0.01131 3.13854 D52 3.13366 0.00006 -0.00055 0.01208 0.01155 -3.13798 D53 -0.00115 0.00004 0.00005 0.00147 0.00151 0.00037 D54 3.09260 0.00018 -0.00068 0.01117 0.01050 3.10310 D55 1.04435 0.00020 -0.00048 0.01034 0.00986 1.05421 D56 -1.07166 0.00017 -0.00059 0.00423 0.00364 -1.06801 D57 -1.16767 0.00097 -0.00161 0.02164 0.01997 -1.14770 D58 3.06726 0.00099 -0.00141 0.02081 0.01933 3.08660 D59 0.95126 0.00097 -0.00152 0.01469 0.01311 0.96437 D60 1.00879 -0.00053 0.00079 -0.00905 -0.00822 1.00057 D61 -1.03946 -0.00051 0.00098 -0.00989 -0.00886 -1.04832 D62 3.12772 -0.00053 0.00088 -0.01600 -0.01508 3.11264 D63 -1.00580 0.00023 -0.00049 0.00887 0.00834 -0.99746 D64 2.12944 0.00026 -0.00106 0.01880 0.01772 2.14717 D65 -3.12132 -0.00061 0.00098 -0.01145 -0.01042 -3.13175 D66 0.01392 -0.00058 0.00041 -0.00151 -0.00104 0.01288 D67 0.99366 0.00098 -0.00140 0.01802 0.01655 1.01021 D68 -2.15428 0.00100 -0.00197 0.02796 0.02593 -2.12836 D69 1.07335 -0.00035 0.00034 -0.00809 -0.00774 1.06560 D70 -3.09158 -0.00028 0.00047 -0.01402 -0.01356 -3.10514 D71 -1.04350 -0.00027 0.00030 -0.01306 -0.01276 -1.05627 D72 -0.95004 -0.00108 0.00131 -0.01627 -0.01489 -0.96493 D73 1.16822 -0.00101 0.00144 -0.02221 -0.02071 1.14750 D74 -3.06689 -0.00100 0.00127 -0.02124 -0.01992 -3.08680 D75 -3.12970 0.00057 -0.00103 0.01468 0.01361 -3.11609 D76 -1.01144 0.00064 -0.00091 0.00875 0.00779 -1.00365 D77 1.03664 0.00065 -0.00108 0.00971 0.00859 1.04523 D78 -0.00040 0.00002 0.00010 0.00038 0.00048 0.00008 D79 -2.10401 -0.00008 -0.00019 0.00460 0.00440 -2.09961 D80 2.10852 0.00002 0.00029 0.00444 0.00472 2.11325 D81 2.10348 0.00010 0.00034 -0.00446 -0.00411 2.09937 D82 -0.00013 0.00000 0.00005 -0.00024 -0.00019 -0.00032 D83 -2.07078 0.00009 0.00053 -0.00040 0.00014 -2.07065 D84 -2.10890 -0.00001 -0.00014 -0.00429 -0.00443 -2.11332 D85 2.07067 -0.00010 -0.00043 -0.00007 -0.00051 2.07017 D86 0.00002 -0.00001 0.00005 -0.00022 -0.00018 -0.00016 Item Value Threshold Converged? Maximum Force 0.007300 0.000450 NO RMS Force 0.001399 0.000300 NO Maximum Displacement 0.080895 0.001800 NO RMS Displacement 0.015825 0.001200 NO Predicted change in Energy=-6.286729D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.454324 -1.142731 -0.194423 2 6 0 0.101746 -0.772014 -0.762818 3 6 0 0.102554 0.776092 -0.758522 4 6 0 1.455841 1.142853 -0.190361 5 8 0 2.202166 -0.001002 0.110314 6 1 0 0.022252 -1.178303 -1.804621 7 1 0 0.019336 1.189531 -1.796908 8 8 0 2.006708 2.209025 0.028714 9 8 0 2.004599 -2.210321 0.019001 10 6 0 -0.981429 -0.679334 1.452028 11 6 0 -1.067330 -1.289563 0.078866 12 6 0 -1.069383 1.289893 0.091669 13 6 0 -0.982378 0.667030 1.458440 14 1 0 -1.057642 2.408038 0.133573 15 1 0 -0.929827 1.305270 2.345714 16 1 0 -0.928297 -1.325924 2.333185 17 1 0 -1.057309 -2.408232 0.111827 18 6 0 -2.356370 -0.761720 -0.576789 19 1 0 -3.240393 -1.153055 -0.011904 20 1 0 -2.429815 -1.147902 -1.625858 21 6 0 -2.357577 0.767271 -0.569118 22 1 0 -3.242332 1.151857 -0.000665 23 1 0 -2.431476 1.163694 -1.614295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513264 0.000000 3 C 2.413995 1.548112 0.000000 4 C 2.285589 2.414124 1.512846 0.000000 5 O 1.398456 2.401787 2.401483 1.398504 0.000000 6 H 2.155187 1.121047 2.218205 3.169980 3.131300 7 H 3.172790 2.218962 1.120760 2.155625 3.133626 8 O 3.404290 3.625189 2.509749 1.219907 2.220154 9 O 1.219877 2.510143 3.625048 3.404224 2.220013 10 C 2.976311 2.467266 2.860037 3.458047 3.520740 11 C 2.540666 1.530695 2.517295 3.515042 3.514396 12 C 3.516902 2.520545 1.536311 2.545175 3.517071 13 C 3.456112 2.860098 2.470606 2.981588 3.522078 14 H 4.361825 3.501489 2.192062 2.832529 4.053439 15 H 4.257838 3.878430 3.313928 3.485609 4.063588 16 H 3.478397 3.309538 3.878115 4.259961 4.061573 17 H 2.829059 2.187606 3.498958 4.360899 4.052028 18 C 3.848735 2.465167 2.905891 4.278981 4.672372 19 H 4.698275 3.446587 3.931201 5.230454 5.564496 20 H 4.139512 2.700913 3.296500 4.733553 5.077885 21 C 4.280081 2.907781 2.467427 3.850542 4.673663 22 H 5.230798 3.932558 3.450190 4.702009 5.566324 23 H 4.736568 3.299878 2.702572 4.139958 5.079511 6 7 8 9 10 6 H 0.000000 7 H 2.367848 0.000000 8 O 4.332802 2.884773 0.000000 9 O 2.884503 4.335641 4.419357 0.000000 10 C 3.444142 3.879404 4.392881 3.648815 0.000000 11 C 2.178782 3.293216 4.657504 3.207511 1.505102 12 C 3.298420 2.182225 3.211091 4.658985 2.395029 13 C 3.880993 3.445828 3.654656 4.390122 1.346379 14 H 4.217181 2.524163 3.072596 5.542535 3.357975 15 H 4.929490 4.251544 3.848182 5.136519 2.177152 16 H 4.248150 4.927798 5.140109 3.839204 1.094231 17 H 2.520109 4.212639 5.542037 3.069701 2.188832 18 C 2.709051 3.307575 5.313042 4.633731 2.452213 19 H 3.722812 4.393152 6.231959 5.350580 2.733208 20 H 2.458763 3.389865 5.804249 4.847506 3.433767 21 C 3.312902 2.708410 4.634980 5.314181 2.841035 22 H 4.397888 3.723760 5.354521 6.231766 3.251962 23 H 3.397346 2.457742 4.846615 5.807788 3.860275 11 12 13 14 15 11 C 0.000000 12 C 2.579488 0.000000 13 C 2.395558 1.504524 0.000000 14 H 3.698018 1.118992 2.189075 0.000000 15 H 3.448285 2.258413 1.094243 2.475077 0.000000 16 H 2.258896 3.447724 2.177147 4.335609 2.631225 17 H 1.119199 3.698199 3.358008 4.816319 4.335505 18 C 1.539521 2.512427 2.841011 3.498382 3.853375 19 H 2.179237 3.269864 3.251654 4.179348 4.115877 20 H 2.186896 3.277730 3.860303 4.197995 4.903203 21 C 2.513003 1.539226 2.451981 2.208103 3.290009 22 H 3.270701 2.179286 2.733393 2.523664 3.297986 23 H 3.278133 2.186673 3.433404 2.547715 4.237530 16 17 18 19 20 16 H 0.000000 17 H 2.474362 0.000000 18 C 3.290239 2.207431 0.000000 19 H 3.297744 2.521237 1.119703 0.000000 20 H 4.237955 2.547891 1.120301 1.806076 0.000000 21 C 3.853268 3.498314 1.529012 2.185751 2.188562 22 H 4.115946 4.178661 2.186007 2.304940 2.930926 23 H 4.903095 4.198391 2.188442 2.930756 2.311625 21 22 23 21 C 0.000000 22 H 1.119748 0.000000 23 H 1.120271 1.805942 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.452697 -1.142299 -0.183523 2 6 0 0.101062 -0.773586 -0.755452 3 6 0 0.101208 0.774526 -0.755041 4 6 0 1.453242 1.143289 -0.185196 5 8 0 2.199468 0.000511 0.119788 6 1 0 0.023749 -1.182522 -1.796384 7 1 0 0.019818 1.185322 -1.794621 8 8 0 2.003236 2.210243 0.032263 9 8 0 2.003010 -2.209114 0.033641 10 6 0 -0.986422 -0.675810 1.457062 11 6 0 -1.069417 -1.289519 0.085273 12 6 0 -1.072582 1.289959 0.091597 13 6 0 -0.987952 0.670565 1.460092 14 1 0 -1.061395 2.408211 0.130716 15 1 0 -0.937381 1.311053 2.345861 16 1 0 -0.934717 -1.320164 2.339940 17 1 0 -1.058988 -2.408098 0.121061 18 6 0 -2.357413 -0.763874 -0.574189 19 1 0 -3.242359 -1.154167 -0.010028 20 1 0 -2.428671 -1.152718 -1.622424 21 6 0 -2.359280 0.765131 -0.570358 22 1 0 -3.245291 1.150765 -0.004579 23 1 0 -2.431330 1.158898 -1.616667 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3064728 0.8809969 0.6588568 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.0123047655 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.160088590419 A.U. after 12 cycles Convg = 0.5708D-08 -V/T = 0.9966 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000338816 0.000573903 -0.000231776 2 6 0.002850084 0.000608358 -0.000818464 3 6 0.000321236 0.000600073 0.000921681 4 6 -0.000671053 -0.000479703 0.000192795 5 8 -0.000620091 0.000031314 -0.001013557 6 1 0.000325190 0.000111287 -0.000286979 7 1 0.000289758 -0.000117744 -0.000235120 8 8 -0.000226853 -0.000379627 -0.000154931 9 8 -0.000283968 0.000320713 -0.000033055 10 6 -0.000105687 0.002860255 -0.001297275 11 6 -0.004007345 -0.000461864 0.002802524 12 6 -0.001417173 -0.000637078 0.000830598 13 6 0.000061055 -0.002914569 -0.001391471 14 1 -0.000131692 -0.000684752 0.000045685 15 1 -0.000141734 -0.000190859 -0.000628147 16 1 -0.000134464 0.000187608 -0.000645743 17 1 -0.000209375 0.000571152 0.000132015 18 6 0.001084202 0.001218154 0.000133614 19 1 0.000578745 0.000184232 0.000068865 20 1 0.000446849 0.000393381 0.000746392 21 6 0.001274863 -0.001202413 0.000074201 22 1 0.000610786 -0.000209753 0.000075882 23 1 0.000445483 -0.000382068 0.000712264 ------------------------------------------------------------------- Cartesian Forces: Max 0.004007345 RMS 0.001018045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003031573 RMS 0.000582155 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 DE= -5.28D-04 DEPred=-6.29D-04 R= 8.41D-01 SS= 1.41D+00 RLast= 1.45D-01 DXNew= 1.2528D+00 4.3391D-01 Trust test= 8.41D-01 RLast= 1.45D-01 DXMaxT set to 7.45D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00525 0.00724 0.00867 0.00903 0.01188 Eigenvalues --- 0.01450 0.01864 0.02096 0.02175 0.02677 Eigenvalues --- 0.03088 0.03473 0.03878 0.04072 0.04430 Eigenvalues --- 0.04694 0.04870 0.05072 0.05169 0.05325 Eigenvalues --- 0.05394 0.06421 0.07570 0.07921 0.07923 Eigenvalues --- 0.08007 0.08098 0.08789 0.09383 0.09551 Eigenvalues --- 0.12164 0.13098 0.15967 0.16004 0.16417 Eigenvalues --- 0.18857 0.21412 0.24879 0.24995 0.25222 Eigenvalues --- 0.27687 0.27857 0.28851 0.30247 0.30577 Eigenvalues --- 0.30897 0.31465 0.31491 0.31525 0.31723 Eigenvalues --- 0.32130 0.32448 0.32524 0.32641 0.32868 Eigenvalues --- 0.34188 0.34375 0.41897 0.44225 0.45332 Eigenvalues --- 0.57202 0.95352 0.95427 RFO step: Lambda=-1.69435809D-04 EMin= 5.25341692D-03 Quartic linear search produced a step of -0.14038. Iteration 1 RMS(Cart)= 0.00554394 RMS(Int)= 0.00002741 Iteration 2 RMS(Cart)= 0.00002290 RMS(Int)= 0.00001102 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85966 -0.00125 -0.00079 -0.00324 -0.00403 2.85562 R2 2.64270 -0.00074 -0.00013 -0.00080 -0.00092 2.64177 R3 2.30523 -0.00041 -0.00003 -0.00032 -0.00035 2.30489 R4 2.92551 -0.00074 -0.00122 0.00118 -0.00005 2.92546 R5 2.11847 0.00020 -0.00053 0.00042 -0.00011 2.11836 R6 2.89259 0.00239 0.00125 0.01791 0.01916 2.91176 R7 2.85887 -0.00128 -0.00078 -0.00124 -0.00202 2.85685 R8 2.11793 0.00015 -0.00048 0.00183 0.00135 2.11928 R9 2.90321 -0.00042 -0.00035 -0.01087 -0.01122 2.89199 R10 2.64279 -0.00071 -0.00016 -0.00112 -0.00128 2.64151 R11 2.30529 -0.00046 -0.00004 -0.00032 -0.00036 2.30493 R12 2.84423 -0.00191 -0.00229 -0.00238 -0.00467 2.83956 R13 2.54429 -0.00303 -0.00126 -0.00333 -0.00460 2.53969 R14 2.06780 -0.00064 -0.00019 -0.00126 -0.00145 2.06635 R15 2.11498 -0.00057 -0.00056 -0.00138 -0.00195 2.11303 R16 2.90927 -0.00243 -0.00260 -0.00343 -0.00603 2.90324 R17 2.84314 -0.00168 -0.00214 -0.00098 -0.00311 2.84002 R18 2.11459 -0.00068 -0.00055 -0.00034 -0.00088 2.11370 R19 2.90872 -0.00237 -0.00252 -0.00160 -0.00412 2.90460 R20 2.06782 -0.00063 -0.00020 -0.00111 -0.00131 2.06651 R21 2.11593 -0.00049 -0.00023 -0.00083 -0.00106 2.11487 R22 2.11706 -0.00086 -0.00018 -0.00201 -0.00219 2.11487 R23 2.88941 -0.00226 -0.00165 -0.00344 -0.00508 2.88433 R24 2.11602 -0.00052 -0.00028 -0.00087 -0.00115 2.11486 R25 2.11700 -0.00083 -0.00018 -0.00187 -0.00205 2.11496 A1 1.93887 -0.00012 -0.00013 -0.00026 -0.00044 1.93844 A2 2.32307 -0.00004 0.00014 -0.00034 -0.00019 2.32288 A3 2.02100 0.00016 -0.00001 0.00041 0.00041 2.02141 A4 1.81674 0.00013 0.00020 0.00054 0.00074 1.81748 A5 1.90038 -0.00033 0.00222 -0.00419 -0.00193 1.89845 A6 1.97500 0.00044 -0.00218 0.00562 0.00346 1.97846 A7 1.94447 0.00016 0.00231 -0.00320 -0.00088 1.94359 A8 1.91451 -0.00074 -0.00026 -0.00285 -0.00311 1.91140 A9 1.91166 0.00034 -0.00212 0.00377 0.00163 1.91329 A10 1.81722 -0.00005 0.00021 -0.00088 -0.00068 1.81654 A11 1.94580 0.00005 0.00226 -0.00675 -0.00448 1.94132 A12 1.91301 -0.00017 0.00001 0.00157 0.00158 1.91459 A13 1.90175 -0.00023 0.00247 -0.00711 -0.00462 1.89713 A14 1.97519 0.00025 -0.00247 0.00608 0.00362 1.97880 A15 1.90997 0.00013 -0.00230 0.00642 0.00411 1.91408 A16 1.93888 0.00001 -0.00013 -0.00010 -0.00028 1.93861 A17 2.32302 -0.00007 0.00011 -0.00039 -0.00030 2.32272 A18 2.02111 0.00006 0.00000 0.00027 0.00025 2.02136 A19 1.91296 0.00003 -0.00015 0.00047 0.00029 1.91325 A20 1.99297 0.00027 0.00024 0.00088 0.00113 1.99409 A21 2.09195 -0.00038 0.00007 -0.00191 -0.00185 2.09010 A22 2.19827 0.00011 -0.00031 0.00101 0.00070 2.19897 A23 1.89757 0.00001 -0.00138 0.00036 -0.00103 1.89655 A24 1.92550 0.00011 -0.00189 0.00436 0.00247 1.92796 A25 1.86438 -0.00019 -0.00147 -0.00345 -0.00494 1.85945 A26 1.95829 0.00016 0.00149 0.00000 0.00152 1.95981 A27 1.87269 -0.00020 0.00206 -0.00202 0.00005 1.87274 A28 1.94200 0.00009 0.00103 0.00041 0.00148 1.94348 A29 1.89670 0.00039 -0.00113 0.00462 0.00349 1.90018 A30 1.92507 -0.00037 -0.00223 0.00530 0.00307 1.92813 A31 1.86219 0.00013 -0.00141 0.00244 0.00101 1.86320 A32 1.95957 0.00021 0.00149 -0.00424 -0.00274 1.95683 A33 1.87321 -0.00049 0.00209 -0.00460 -0.00250 1.87071 A34 1.94350 0.00013 0.00105 -0.00325 -0.00217 1.94133 A35 1.99292 0.00047 0.00034 0.00094 0.00129 1.99422 A36 2.19826 -0.00002 -0.00035 0.00112 0.00076 2.19902 A37 2.09200 -0.00046 0.00001 -0.00208 -0.00207 2.08993 A38 1.90326 -0.00025 0.00004 -0.00214 -0.00210 1.90116 A39 1.91294 -0.00008 -0.00037 -0.00106 -0.00143 1.91151 A40 1.91918 0.00013 0.00033 0.00074 0.00108 1.92026 A41 1.87568 0.00022 0.00008 0.00268 0.00276 1.87844 A42 1.92446 -0.00014 0.00059 -0.00090 -0.00030 1.92416 A43 1.92768 0.00013 -0.00068 0.00066 -0.00003 1.92765 A44 1.91880 0.00036 0.00034 0.00115 0.00149 1.92029 A45 1.90363 -0.00017 0.00002 -0.00212 -0.00210 1.90153 A46 1.91302 -0.00031 -0.00037 -0.00143 -0.00180 1.91121 A47 1.92476 -0.00037 0.00048 -0.00124 -0.00076 1.92400 A48 1.92755 0.00022 -0.00055 0.00077 0.00022 1.92777 A49 1.87546 0.00026 0.00007 0.00284 0.00291 1.87837 D1 -0.00916 -0.00019 0.00024 -0.00945 -0.00921 -0.01837 D2 2.06644 -0.00009 0.00414 -0.01487 -0.01075 2.05568 D3 -2.08663 0.00040 0.00155 -0.00929 -0.00774 -2.09437 D4 -3.12558 -0.00019 0.00021 0.00013 0.00035 -3.12523 D5 -1.04998 -0.00009 0.00411 -0.00529 -0.00120 -1.05117 D6 1.08014 0.00040 0.00152 0.00029 0.00182 1.08196 D7 0.01373 0.00030 -0.00044 0.01609 0.01565 0.02938 D8 3.13490 0.00030 -0.00041 0.00831 0.00789 -3.14039 D9 0.00152 0.00001 0.00003 -0.00016 -0.00013 0.00139 D10 2.04930 -0.00026 0.00423 -0.01234 -0.00811 2.04119 D11 -2.11647 -0.00018 0.00281 -0.00762 -0.00482 -2.12129 D12 -2.04373 0.00024 -0.00388 0.00601 0.00215 -2.04159 D13 0.00405 -0.00002 0.00032 -0.00616 -0.00584 -0.00178 D14 2.12146 0.00006 -0.00110 -0.00145 -0.00254 2.11892 D15 2.11978 0.00022 -0.00255 0.00531 0.00278 2.12256 D16 -2.11562 -0.00005 0.00165 -0.00687 -0.00521 -2.12082 D17 0.00179 0.00003 0.00024 -0.00215 -0.00191 -0.00012 D18 1.06667 0.00022 -0.00191 0.00693 0.00501 1.07168 D19 -1.08768 -0.00006 -0.00165 0.00385 0.00219 -1.08549 D20 3.08245 -0.00011 -0.00094 0.00297 0.00202 3.08446 D21 -0.95346 0.00027 -0.00070 0.00472 0.00402 -0.94944 D22 -3.10781 0.00000 -0.00044 0.00164 0.00120 -3.10661 D23 1.06232 -0.00006 0.00026 0.00076 0.00103 1.06335 D24 -3.09272 0.00034 -0.00202 0.00811 0.00607 -3.08664 D25 1.03612 0.00006 -0.00177 0.00503 0.00325 1.03937 D26 -1.07694 0.00001 -0.00106 0.00414 0.00308 -1.07386 D27 0.00652 0.00017 -0.00029 0.00973 0.00944 0.01596 D28 3.12653 -0.00006 -0.00137 -0.00379 -0.00516 3.12137 D29 -2.07154 0.00025 -0.00427 0.02144 0.01719 -2.05436 D30 1.04847 0.00002 -0.00535 0.00792 0.00258 1.05105 D31 2.08258 0.00007 -0.00142 0.01426 0.01283 2.09541 D32 -1.08059 -0.00015 -0.00251 0.00074 -0.00178 -1.08237 D33 0.95032 -0.00032 0.00043 -0.00010 0.00033 0.95066 D34 3.10541 -0.00003 0.00011 0.00113 0.00125 3.10665 D35 -1.06449 -0.00001 -0.00072 0.00172 0.00100 -1.06349 D36 -1.06955 -0.00031 0.00163 -0.00368 -0.00203 -1.07159 D37 1.08553 -0.00002 0.00132 -0.00245 -0.00112 1.08441 D38 -3.08437 0.00001 0.00048 -0.00185 -0.00137 -3.08573 D39 3.08918 -0.00028 0.00175 -0.00331 -0.00155 3.08763 D40 -1.03892 0.00000 0.00143 -0.00208 -0.00064 -1.03956 D41 1.07437 0.00003 0.00060 -0.00149 -0.00088 1.07348 D42 -0.01266 -0.00030 0.00046 -0.01620 -0.01575 -0.02840 D43 -3.13675 -0.00011 0.00133 -0.00523 -0.00389 -3.14064 D44 1.00042 -0.00002 0.00063 -0.00442 -0.00380 0.99662 D45 3.13502 0.00022 -0.00175 0.00135 -0.00039 3.13463 D46 -1.00997 0.00030 0.00198 0.00048 0.00245 -1.00752 D47 -2.14436 -0.00024 0.00231 -0.01031 -0.00800 -2.15236 D48 -0.00976 0.00001 -0.00006 -0.00454 -0.00459 -0.01435 D49 2.12843 0.00008 0.00366 -0.00540 -0.00175 2.12669 D50 0.00019 -0.00010 0.00018 -0.00160 -0.00142 -0.00123 D51 3.13854 -0.00036 0.00159 -0.00744 -0.00585 3.13269 D52 -3.13798 0.00013 -0.00162 0.00471 0.00309 -3.13489 D53 0.00037 -0.00012 -0.00021 -0.00113 -0.00134 -0.00098 D54 3.10310 0.00005 -0.00147 0.00311 0.00163 3.10473 D55 1.05421 -0.00002 -0.00138 0.00172 0.00033 1.05454 D56 -1.06801 -0.00020 -0.00051 0.00111 0.00060 -1.06741 D57 -1.14770 -0.00013 -0.00280 0.00081 -0.00198 -1.14968 D58 3.08660 -0.00020 -0.00271 -0.00057 -0.00328 3.08332 D59 0.96437 -0.00039 -0.00184 -0.00118 -0.00301 0.96136 D60 1.00057 -0.00001 0.00115 -0.00027 0.00087 1.00144 D61 -1.04832 -0.00008 0.00124 -0.00166 -0.00042 -1.04874 D62 3.11264 -0.00027 0.00212 -0.00227 -0.00016 3.11248 D63 -0.99746 -0.00039 -0.00117 -0.00109 -0.00225 -0.99971 D64 2.14717 -0.00016 -0.00249 0.00436 0.00187 2.14904 D65 -3.13175 -0.00034 0.00146 -0.00823 -0.00676 -3.13851 D66 0.01288 -0.00010 0.00015 -0.00278 -0.00264 0.01024 D67 1.01021 -0.00030 -0.00232 0.00169 -0.00062 1.00958 D68 -2.12836 -0.00007 -0.00364 0.00714 0.00350 -2.12486 D69 1.06560 0.00066 0.00109 0.00221 0.00330 1.06891 D70 -3.10514 0.00031 0.00190 0.00006 0.00197 -3.10318 D71 -1.05627 0.00035 0.00179 0.00144 0.00323 -1.05303 D72 -0.96493 0.00039 0.00209 -0.00209 0.00000 -0.96494 D73 1.14750 0.00004 0.00291 -0.00424 -0.00134 1.14617 D74 -3.08680 0.00008 0.00280 -0.00286 -0.00007 -3.08688 D75 -3.11609 0.00037 -0.00191 0.00833 0.00642 -3.10966 D76 -1.00365 0.00003 -0.00109 0.00618 0.00509 -0.99856 D77 1.04523 0.00006 -0.00121 0.00755 0.00635 1.05159 D78 0.00008 0.00012 -0.00007 0.00240 0.00233 0.00241 D79 -2.09961 0.00034 -0.00062 0.00508 0.00446 -2.09515 D80 2.11325 0.00011 -0.00066 0.00186 0.00120 2.11445 D81 2.09937 -0.00020 0.00058 -0.00036 0.00022 2.09959 D82 -0.00032 0.00002 0.00003 0.00233 0.00235 0.00203 D83 -2.07065 -0.00021 -0.00002 -0.00089 -0.00091 -2.07156 D84 -2.11332 0.00006 0.00062 0.00281 0.00343 -2.10989 D85 2.07017 0.00028 0.00007 0.00549 0.00556 2.07573 D86 -0.00016 0.00005 0.00003 0.00227 0.00230 0.00214 Item Value Threshold Converged? Maximum Force 0.003032 0.000450 NO RMS Force 0.000582 0.000300 NO Maximum Displacement 0.030655 0.001800 NO RMS Displacement 0.005545 0.001200 NO Predicted change in Energy=-9.989914D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.456992 -1.141050 -0.200129 2 6 0 0.104033 -0.770895 -0.762270 3 6 0 0.101885 0.777168 -0.753930 4 6 0 1.455502 1.143794 -0.189323 5 8 0 2.208274 0.000580 0.094092 6 1 0 0.024288 -1.173675 -1.805356 7 1 0 0.022764 1.188759 -1.794140 8 8 0 2.007081 2.210003 0.026706 9 8 0 2.009126 -2.208512 0.008018 10 6 0 -0.988161 -0.678585 1.454156 11 6 0 -1.072818 -1.291830 0.084975 12 6 0 -1.067174 1.286834 0.091993 13 6 0 -0.986091 0.665353 1.457945 14 1 0 -1.059759 2.404440 0.136684 15 1 0 -0.938911 1.305475 2.343308 16 1 0 -0.942097 -1.323735 2.335816 17 1 0 -1.065006 -2.409435 0.119630 18 6 0 -2.355010 -0.761561 -0.574649 19 1 0 -3.240508 -1.149803 -0.011056 20 1 0 -2.424018 -1.148431 -1.622525 21 6 0 -2.352957 0.764750 -0.568840 22 1 0 -3.236312 1.150898 -0.000472 23 1 0 -2.423155 1.159912 -1.613588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511130 0.000000 3 C 2.413000 1.548088 0.000000 4 C 2.284870 2.412627 1.511778 0.000000 5 O 1.397967 2.399241 2.399813 1.397829 0.000000 6 H 2.151850 1.120990 2.217500 3.167112 3.123550 7 H 3.166369 2.216214 1.121473 2.151789 3.123081 8 O 3.403470 3.623511 2.508422 1.219717 2.219587 9 O 1.219694 2.507881 3.623868 3.403439 2.219720 10 C 2.988194 2.472641 2.860606 3.463174 3.539525 11 C 2.550285 1.540835 2.522785 3.521350 3.526467 12 C 3.514451 2.517090 1.530375 2.542340 3.518950 13 C 3.461352 2.860163 2.467507 2.983919 3.536380 14 H 4.360960 3.499326 2.188750 2.832322 4.057141 15 H 4.265548 3.878615 3.309871 3.489064 4.082461 16 H 3.495714 3.316346 3.879462 4.267729 4.087050 17 H 2.841042 2.197546 3.504166 4.367361 4.064872 18 C 3.849108 2.466207 2.904508 4.277716 4.674573 19 H 4.701312 3.448746 3.928954 5.229233 5.569889 20 H 4.133462 2.696964 3.292807 4.728534 5.071994 21 C 4.275948 2.903863 2.461842 3.846046 4.672072 22 H 5.226852 3.928298 3.442519 4.695618 5.565580 23 H 4.727349 3.292330 2.694686 4.131921 5.070537 6 7 8 9 10 6 H 0.000000 7 H 2.362461 0.000000 8 O 4.328648 2.880266 0.000000 9 O 2.880763 4.328378 4.418555 0.000000 10 C 3.448853 3.880769 4.399208 3.662748 0.000000 11 C 2.188824 3.299196 4.663905 3.216303 1.502629 12 C 3.293224 2.180615 3.210538 4.657050 2.392614 13 C 3.879694 3.444967 3.659709 4.396898 1.343945 14 H 4.213026 2.525434 3.074965 5.542015 3.353491 15 H 4.928016 4.249342 3.855345 5.147096 2.174743 16 H 4.255082 4.929515 5.149461 3.861501 1.093464 17 H 2.533621 4.218146 5.548473 3.082712 2.186940 18 C 2.710265 3.308280 5.312218 4.634528 2.447695 19 H 3.725450 4.392859 6.231125 5.355361 2.727996 20 H 2.455253 3.388016 5.799455 4.840993 3.427595 21 C 3.307228 2.706510 4.631778 5.310444 2.835207 22 H 4.392352 3.720249 5.349357 6.228991 3.243013 23 H 3.387090 2.452744 4.839447 5.798362 3.853613 11 12 13 14 15 11 C 0.000000 12 C 2.578679 0.000000 13 C 2.392307 1.502876 0.000000 14 H 3.696655 1.118524 2.185310 0.000000 15 H 3.444414 2.255042 1.093549 2.468100 0.000000 16 H 2.254859 3.444627 2.174641 4.330048 2.629223 17 H 1.118169 3.696372 3.354345 4.813908 4.331419 18 C 1.536328 2.509752 2.835747 3.493885 3.846095 19 H 2.174460 3.266680 3.245790 4.172546 4.107160 20 H 2.182169 3.272783 3.853147 4.192721 4.894387 21 C 2.509133 1.537046 2.446643 2.204248 3.282151 22 H 3.264188 2.175359 2.725110 2.515465 3.285613 23 H 3.274074 2.182613 3.426960 2.543846 4.228616 16 17 18 19 20 16 H 0.000000 17 H 2.470896 0.000000 18 C 3.283773 2.204908 0.000000 19 H 3.289491 2.517253 1.119141 0.000000 20 H 4.230282 2.544042 1.119140 1.806514 0.000000 21 C 3.845689 3.494031 1.526324 2.182746 2.185306 22 H 4.104324 4.171925 2.182630 2.300729 2.928786 23 H 4.894877 4.193906 2.185428 2.927620 2.308360 21 22 23 21 C 0.000000 22 H 1.119137 0.000000 23 H 1.119187 1.806501 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.453466 -1.143644 -0.179843 2 6 0 0.104536 -0.773816 -0.751796 3 6 0 0.104515 0.774270 -0.749500 4 6 0 1.455123 1.141225 -0.177945 5 8 0 2.204516 -0.001913 0.114580 6 1 0 0.030686 -1.180553 -1.793780 7 1 0 0.032416 1.181907 -1.791775 8 8 0 2.006854 2.207505 0.037345 9 8 0 2.002798 -2.211047 0.035878 10 6 0 -1.001231 -0.671345 1.457441 11 6 0 -1.078271 -1.289812 0.090160 12 6 0 -1.069043 1.288849 0.087170 13 6 0 -0.997295 0.672594 1.456008 14 1 0 -1.060332 2.406610 0.127553 15 1 0 -0.954698 1.316100 2.339146 16 1 0 -0.961536 -1.313112 2.341875 17 1 0 -1.072246 -2.407282 0.129215 18 6 0 -2.355605 -0.760350 -0.579459 19 1 0 -3.245123 -1.145164 -0.019858 20 1 0 -2.418667 -1.151210 -1.626228 21 6 0 -2.351442 0.765968 -0.579582 22 1 0 -3.237755 1.155553 -0.018209 23 1 0 -2.414612 1.157146 -1.626276 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3077837 0.8800014 0.6583755 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.0584329345 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.160125825650 A.U. after 12 cycles Convg = 0.3018D-08 -V/T = 0.9966 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000187536 -0.000006417 -0.000673756 2 6 -0.002350331 -0.001446777 0.002190481 3 6 0.002310574 -0.000831704 -0.001223468 4 6 0.000239000 -0.000001112 -0.000885714 5 8 0.000036256 -0.000027610 0.000312034 6 1 -0.000198644 -0.000110635 0.000101248 7 1 0.000029921 0.000099649 -0.000092553 8 8 -0.000078267 0.000131997 0.000384224 9 8 0.000014779 -0.000167972 0.000344432 10 6 0.000303114 0.000063967 -0.000313238 11 6 0.002168774 0.000773433 -0.001337960 12 6 -0.002859204 0.001527993 0.001976136 13 6 0.000324441 -0.000229860 0.000235290 14 1 0.000091512 0.000027464 -0.000081782 15 1 0.000057069 0.000113320 -0.000011118 16 1 0.000027189 -0.000157965 0.000038198 17 1 0.000300737 0.000253212 -0.000162007 18 6 0.000057333 0.000067538 -0.000324021 19 1 -0.000103908 -0.000083312 0.000054926 20 1 0.000040037 0.000007219 -0.000086597 21 6 -0.000215043 -0.000069277 -0.000460460 22 1 -0.000039361 0.000102270 0.000073011 23 1 0.000031557 -0.000035421 -0.000057305 ------------------------------------------------------------------- Cartesian Forces: Max 0.002859204 RMS 0.000801770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002820188 RMS 0.000355826 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -3.72D-05 DEPred=-9.99D-05 R= 3.73D-01 Trust test= 3.73D-01 RLast= 5.56D-02 DXMaxT set to 7.45D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00524 0.00724 0.00834 0.00904 0.01139 Eigenvalues --- 0.01449 0.01869 0.02095 0.02164 0.02613 Eigenvalues --- 0.03157 0.03682 0.03854 0.04177 0.04518 Eigenvalues --- 0.04665 0.04875 0.05090 0.05177 0.05349 Eigenvalues --- 0.05469 0.06413 0.07594 0.07921 0.07931 Eigenvalues --- 0.08086 0.08159 0.08773 0.09428 0.10663 Eigenvalues --- 0.12156 0.15875 0.15991 0.16396 0.18203 Eigenvalues --- 0.19013 0.21283 0.24877 0.24988 0.25126 Eigenvalues --- 0.27530 0.28183 0.29157 0.30271 0.30696 Eigenvalues --- 0.30835 0.31465 0.31473 0.31525 0.31798 Eigenvalues --- 0.31964 0.32380 0.32466 0.32633 0.33729 Eigenvalues --- 0.34187 0.35054 0.41975 0.44252 0.45383 Eigenvalues --- 0.57408 0.95352 0.95501 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-4.39815925D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.61668 0.38332 Iteration 1 RMS(Cart)= 0.00264234 RMS(Int)= 0.00000907 Iteration 2 RMS(Cart)= 0.00000859 RMS(Int)= 0.00000436 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000436 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85562 -0.00010 0.00155 -0.00171 -0.00016 2.85546 R2 2.64177 0.00019 0.00035 -0.00069 -0.00033 2.64144 R3 2.30489 0.00021 0.00013 -0.00012 0.00002 2.30490 R4 2.92546 0.00037 0.00002 0.00100 0.00102 2.92648 R5 2.11836 -0.00004 0.00004 0.00092 0.00096 2.11932 R6 2.91176 -0.00282 -0.00735 -0.00529 -0.01263 2.89913 R7 2.85685 -0.00006 0.00077 -0.00263 -0.00186 2.85499 R8 2.11928 0.00012 -0.00052 0.00031 -0.00020 2.11907 R9 2.89199 0.00238 0.00430 0.01032 0.01462 2.90661 R10 2.64151 0.00010 0.00049 -0.00052 -0.00003 2.64148 R11 2.30493 0.00015 0.00014 -0.00018 -0.00004 2.30489 R12 2.83956 0.00004 0.00179 -0.00250 -0.00071 2.83885 R13 2.53969 0.00015 0.00176 -0.00313 -0.00137 2.53832 R14 2.06635 0.00013 0.00055 -0.00078 -0.00022 2.06613 R15 2.11303 -0.00026 0.00075 -0.00090 -0.00015 2.11288 R16 2.90324 0.00043 0.00231 -0.00233 -0.00002 2.90322 R17 2.84002 0.00009 0.00119 -0.00239 -0.00120 2.83882 R18 2.11370 0.00002 0.00034 -0.00129 -0.00096 2.11275 R19 2.90460 0.00022 0.00158 -0.00328 -0.00170 2.90290 R20 2.06651 0.00006 0.00050 -0.00090 -0.00040 2.06610 R21 2.11487 0.00014 0.00041 -0.00056 -0.00015 2.11472 R22 2.11487 0.00008 0.00084 -0.00139 -0.00055 2.11432 R23 2.88433 0.00017 0.00195 -0.00330 -0.00135 2.88298 R24 2.11486 0.00010 0.00044 -0.00062 -0.00017 2.11469 R25 2.11496 0.00004 0.00079 -0.00142 -0.00064 2.11432 A1 1.93844 0.00011 0.00017 -0.00012 0.00005 1.93849 A2 2.32288 0.00001 0.00007 -0.00001 0.00004 2.32292 A3 2.02141 -0.00011 -0.00016 0.00036 0.00018 2.02159 A4 1.81748 -0.00019 -0.00028 -0.00039 -0.00067 1.81681 A5 1.89845 0.00011 0.00074 -0.00310 -0.00236 1.89609 A6 1.97846 -0.00014 -0.00133 0.00328 0.00195 1.98041 A7 1.94359 -0.00004 0.00034 -0.00258 -0.00225 1.94134 A8 1.91140 0.00057 0.00119 0.00078 0.00197 1.91337 A9 1.91329 -0.00031 -0.00062 0.00177 0.00116 1.91445 A10 1.81654 0.00017 0.00026 0.00024 0.00051 1.81705 A11 1.94132 0.00016 0.00172 -0.00081 0.00091 1.94223 A12 1.91459 -0.00053 -0.00061 -0.00191 -0.00252 1.91208 A13 1.89713 -0.00008 0.00177 -0.00205 -0.00028 1.89686 A14 1.97880 0.00016 -0.00139 0.00266 0.00127 1.98007 A15 1.91408 0.00012 -0.00157 0.00174 0.00017 1.91425 A16 1.93861 -0.00013 0.00011 -0.00021 -0.00009 1.93851 A17 2.32272 0.00007 0.00011 0.00002 0.00013 2.32285 A18 2.02136 0.00007 -0.00010 0.00029 0.00019 2.02155 A19 1.91325 0.00004 -0.00011 0.00033 0.00024 1.91350 A20 1.99409 0.00025 -0.00043 0.00095 0.00052 1.99462 A21 2.09010 -0.00023 0.00071 -0.00193 -0.00122 2.08888 A22 2.19897 -0.00002 -0.00027 0.00095 0.00069 2.19965 A23 1.89655 0.00022 0.00039 0.00180 0.00220 1.89875 A24 1.92796 -0.00050 -0.00095 0.00137 0.00043 1.92839 A25 1.85945 0.00017 0.00189 -0.00051 0.00139 1.86083 A26 1.95981 0.00004 -0.00058 -0.00145 -0.00203 1.95778 A27 1.87274 -0.00001 -0.00002 -0.00052 -0.00054 1.87220 A28 1.94348 0.00010 -0.00057 -0.00065 -0.00122 1.94226 A29 1.90018 -0.00058 -0.00134 -0.00153 -0.00287 1.89731 A30 1.92813 0.00039 -0.00118 0.00150 0.00033 1.92846 A31 1.86320 -0.00040 -0.00039 -0.00305 -0.00343 1.85977 A32 1.95683 0.00005 0.00105 0.00099 0.00204 1.95887 A33 1.87071 0.00051 0.00096 0.00099 0.00194 1.87265 A34 1.94133 -0.00001 0.00083 0.00084 0.00167 1.94300 A35 1.99422 -0.00021 -0.00049 0.00087 0.00038 1.99459 A36 2.19902 0.00021 -0.00029 0.00078 0.00049 2.19951 A37 2.08993 0.00000 0.00079 -0.00167 -0.00088 2.08905 A38 1.90116 0.00007 0.00080 -0.00120 -0.00039 1.90077 A39 1.91151 -0.00021 0.00055 -0.00156 -0.00101 1.91050 A40 1.92026 0.00021 -0.00041 0.00087 0.00046 1.92072 A41 1.87844 0.00004 -0.00106 0.00208 0.00102 1.87947 A42 1.92416 -0.00020 0.00012 -0.00004 0.00007 1.92423 A43 1.92765 0.00009 0.00001 -0.00017 -0.00016 1.92749 A44 1.92029 -0.00023 -0.00057 0.00089 0.00032 1.92061 A45 1.90153 -0.00012 0.00080 -0.00190 -0.00110 1.90043 A46 1.91121 0.00022 0.00069 -0.00103 -0.00034 1.91088 A47 1.92400 0.00021 0.00029 -0.00005 0.00024 1.92424 A48 1.92777 -0.00005 -0.00009 -0.00012 -0.00021 1.92756 A49 1.87837 -0.00002 -0.00112 0.00219 0.00108 1.87945 D1 -0.01837 0.00014 0.00353 -0.00061 0.00291 -0.01546 D2 2.05568 0.00005 0.00412 -0.00528 -0.00116 2.05453 D3 -2.09437 -0.00036 0.00297 -0.00304 -0.00007 -2.09444 D4 -3.12523 0.00001 -0.00013 -0.00965 -0.00978 -3.13501 D5 -1.05117 -0.00008 0.00046 -0.01431 -0.01385 -1.06503 D6 1.08196 -0.00049 -0.00070 -0.01207 -0.01277 1.06919 D7 0.02938 -0.00014 -0.00600 0.00390 -0.00210 0.02728 D8 -3.14039 -0.00003 -0.00302 0.01122 0.00820 -3.13219 D9 0.00139 -0.00008 0.00005 -0.00257 -0.00252 -0.00113 D10 2.04119 -0.00001 0.00311 -0.00523 -0.00212 2.03907 D11 -2.12129 -0.00011 0.00185 -0.00486 -0.00301 -2.12430 D12 -2.04159 -0.00009 -0.00082 0.00255 0.00172 -2.03986 D13 -0.00178 -0.00001 0.00224 -0.00012 0.00212 0.00033 D14 2.11892 -0.00011 0.00097 0.00026 0.00123 2.12015 D15 2.12256 -0.00006 -0.00106 0.00148 0.00041 2.12297 D16 -2.12082 0.00002 0.00200 -0.00118 0.00081 -2.12002 D17 -0.00012 -0.00008 0.00073 -0.00081 -0.00008 -0.00020 D18 1.07168 -0.00002 -0.00192 0.00300 0.00108 1.07277 D19 -1.08549 0.00011 -0.00084 0.00270 0.00187 -1.08362 D20 3.08446 0.00017 -0.00077 0.00301 0.00224 3.08671 D21 -0.94944 -0.00007 -0.00154 0.00100 -0.00055 -0.94998 D22 -3.10661 0.00006 -0.00046 0.00070 0.00024 -3.10637 D23 1.06335 0.00011 -0.00039 0.00101 0.00062 1.06396 D24 -3.08664 -0.00019 -0.00233 0.00255 0.00022 -3.08642 D25 1.03937 -0.00006 -0.00125 0.00226 0.00101 1.04038 D26 -1.07386 -0.00001 -0.00118 0.00257 0.00139 -1.07248 D27 0.01596 0.00001 -0.00362 0.00508 0.00146 0.01742 D28 3.12137 0.00038 0.00198 0.00924 0.01122 3.13259 D29 -2.05436 -0.00023 -0.00659 0.00686 0.00028 -2.05408 D30 1.05105 0.00014 -0.00099 0.01102 0.01003 1.06108 D31 2.09541 -0.00043 -0.00492 0.00433 -0.00059 2.09482 D32 -1.08237 -0.00006 0.00068 0.00848 0.00916 -1.07321 D33 0.95066 0.00008 -0.00013 -0.00073 -0.00085 0.94980 D34 3.10665 0.00001 -0.00048 0.00047 -0.00002 3.10664 D35 -1.06349 -0.00002 -0.00038 0.00047 0.00008 -1.06341 D36 -1.07159 0.00011 0.00078 -0.00139 -0.00061 -1.07219 D37 1.08441 0.00004 0.00043 -0.00020 0.00023 1.08464 D38 -3.08573 0.00001 0.00052 -0.00020 0.00032 -3.08541 D39 3.08763 0.00002 0.00059 -0.00184 -0.00125 3.08638 D40 -1.03956 -0.00005 0.00024 -0.00065 -0.00041 -1.03997 D41 1.07348 -0.00008 0.00034 -0.00065 -0.00032 1.07317 D42 -0.02840 0.00008 0.00604 -0.00571 0.00033 -0.02807 D43 -3.14064 -0.00022 0.00149 -0.00907 -0.00758 3.13496 D44 0.99662 0.00045 0.00146 0.00103 0.00249 0.99911 D45 3.13463 0.00000 0.00015 0.00307 0.00322 3.13785 D46 -1.00752 0.00014 -0.00094 0.00099 0.00005 -1.00747 D47 -2.15236 0.00044 0.00307 -0.00151 0.00155 -2.15081 D48 -0.01435 -0.00002 0.00176 0.00053 0.00229 -0.01206 D49 2.12669 0.00013 0.00067 -0.00155 -0.00089 2.12580 D50 -0.00123 0.00024 0.00055 0.00099 0.00154 0.00031 D51 3.13269 0.00019 0.00224 -0.00208 0.00016 3.13285 D52 -3.13489 0.00026 -0.00118 0.00373 0.00255 -3.13234 D53 -0.00098 0.00021 0.00052 0.00066 0.00117 0.00020 D54 3.10473 -0.00038 -0.00062 -0.00158 -0.00221 3.10252 D55 1.05454 -0.00035 -0.00013 -0.00251 -0.00264 1.05190 D56 -1.06741 -0.00046 -0.00023 -0.00185 -0.00208 -1.06950 D57 -1.14968 -0.00004 0.00076 -0.00001 0.00075 -1.14893 D58 3.08332 -0.00001 0.00126 -0.00093 0.00032 3.08364 D59 0.96136 -0.00012 0.00115 -0.00028 0.00088 0.96224 D60 1.00144 0.00006 -0.00034 -0.00256 -0.00290 0.99854 D61 -1.04874 0.00009 0.00016 -0.00349 -0.00333 -1.05207 D62 3.11248 -0.00001 0.00006 -0.00283 -0.00277 3.10971 D63 -0.99971 0.00027 0.00086 0.00103 0.00189 -0.99782 D64 2.14904 0.00031 -0.00072 0.00389 0.00317 2.15220 D65 -3.13851 0.00015 0.00259 -0.00045 0.00214 -3.13637 D66 0.01024 0.00019 0.00101 0.00240 0.00341 0.01365 D67 1.00958 -0.00022 0.00024 -0.00279 -0.00255 1.00703 D68 -2.12486 -0.00018 -0.00134 0.00007 -0.00128 -2.12613 D69 1.06891 -0.00036 -0.00127 0.00060 -0.00067 1.06824 D70 -3.10318 -0.00032 -0.00075 -0.00011 -0.00087 -3.10404 D71 -1.05303 -0.00029 -0.00124 0.00085 -0.00040 -1.05343 D72 -0.96494 0.00025 0.00000 0.00340 0.00341 -0.96153 D73 1.14617 0.00029 0.00051 0.00269 0.00320 1.14937 D74 -3.08688 0.00032 0.00003 0.00364 0.00367 -3.08320 D75 -3.10966 -0.00014 -0.00246 0.00100 -0.00146 -3.11112 D76 -0.99856 -0.00011 -0.00195 0.00029 -0.00166 -1.00022 D77 1.05159 -0.00008 -0.00244 0.00124 -0.00119 1.05039 D78 0.00241 -0.00024 -0.00089 -0.00198 -0.00287 -0.00046 D79 -2.09515 -0.00008 -0.00171 -0.00016 -0.00187 -2.09702 D80 2.11445 -0.00015 -0.00046 -0.00276 -0.00322 2.11123 D81 2.09959 -0.00015 -0.00009 -0.00294 -0.00302 2.09657 D82 0.00203 0.00001 -0.00090 -0.00111 -0.00202 0.00002 D83 -2.07156 -0.00006 0.00035 -0.00372 -0.00337 -2.07492 D84 -2.10989 -0.00017 -0.00131 -0.00049 -0.00181 -2.11171 D85 2.07573 -0.00001 -0.00213 0.00133 -0.00080 2.07493 D86 0.00214 -0.00008 -0.00088 -0.00128 -0.00216 -0.00001 Item Value Threshold Converged? Maximum Force 0.002820 0.000450 NO RMS Force 0.000356 0.000300 NO Maximum Displacement 0.011586 0.001800 NO RMS Displacement 0.002642 0.001200 NO Predicted change in Energy=-5.378615D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.456397 -1.142580 -0.202544 2 6 0 0.102145 -0.771741 -0.760881 3 6 0 0.103201 0.776876 -0.755552 4 6 0 1.457013 1.142309 -0.193281 5 8 0 2.208827 -0.001521 0.090113 6 1 0 0.022339 -1.174214 -1.804626 7 1 0 0.023638 1.187516 -1.795987 8 8 0 2.006743 2.208110 0.029248 9 8 0 2.004402 -2.210479 0.014149 10 6 0 -0.986196 -0.677286 1.453090 11 6 0 -1.069458 -1.289195 0.083636 12 6 0 -1.071434 1.289553 0.094849 13 6 0 -0.987007 0.665923 1.458919 14 1 0 -1.064263 2.406668 0.139212 15 1 0 -0.941106 1.305108 2.344761 16 1 0 -0.939698 -1.324214 2.333278 17 1 0 -1.062404 -2.406680 0.119651 18 6 0 -2.352905 -0.760563 -0.574835 19 1 0 -3.237094 -1.150773 -0.010703 20 1 0 -2.420732 -1.146951 -1.622655 21 6 0 -2.353838 0.765031 -0.568525 22 1 0 -3.238475 1.149486 -0.001184 23 1 0 -2.422126 1.160069 -1.613086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511046 0.000000 3 C 2.412731 1.548627 0.000000 4 C 2.284908 2.412763 1.510794 0.000000 5 O 1.397790 2.399071 2.398899 1.397814 0.000000 6 H 2.150393 1.121498 2.216720 3.165596 3.121854 7 H 3.165630 2.217273 1.121365 2.150645 3.121896 8 O 3.403488 3.623715 2.507552 1.219695 2.219687 9 O 1.219702 2.507832 3.623713 3.403505 2.219698 10 C 2.987287 2.468821 2.859979 3.462764 3.538720 11 C 2.546240 1.534152 2.519527 3.517378 3.522116 12 C 3.520461 2.521606 1.538111 2.549067 3.525196 13 C 3.464298 2.860182 2.470778 2.988300 3.540122 14 H 4.366656 3.503278 2.195403 2.840068 4.063853 15 H 4.269422 3.879006 3.313842 3.495588 4.088129 16 H 3.493516 3.311266 3.878542 4.267489 4.085893 17 H 2.836567 2.191925 3.501378 4.363566 4.060371 18 C 3.846469 2.462115 2.903246 4.275743 4.672013 19 H 4.697417 3.443392 3.927875 5.227446 5.566776 20 H 4.129027 2.692275 3.289865 4.724481 5.067386 21 C 4.276776 2.903536 2.464175 3.847822 4.673256 22 H 5.228378 3.927848 3.445969 4.699421 5.568326 23 H 4.725966 3.290909 2.694341 4.130844 5.069112 6 7 8 9 10 6 H 0.000000 7 H 2.361747 0.000000 8 O 4.329096 2.881979 0.000000 9 O 2.882769 4.329711 4.418616 0.000000 10 C 3.446273 3.879917 4.394374 3.655805 0.000000 11 C 2.184211 3.295746 4.658016 3.209705 1.502255 12 C 3.297650 2.187431 3.212977 4.660204 2.391766 13 C 3.880155 3.447880 3.658529 4.394266 1.343222 14 H 4.216862 2.532756 3.079382 5.545303 3.353080 15 H 4.928761 4.253276 3.855752 5.144621 2.174166 16 H 4.250913 4.928249 5.144645 3.851175 1.093347 17 H 2.529522 4.215140 5.542934 3.074886 2.185102 18 C 2.706525 3.306688 5.308905 4.629825 2.446898 19 H 3.720567 4.391720 6.227480 5.347604 2.726430 20 H 2.449990 3.384483 5.795494 4.836530 3.426177 21 C 3.306787 2.708792 4.631898 5.309183 2.835075 22 H 4.391457 3.723459 5.351067 6.227147 3.244190 23 H 3.385406 2.452747 4.838443 5.796778 3.852169 11 12 13 14 15 11 C 0.000000 12 C 2.578773 0.000000 13 C 2.391795 1.502241 0.000000 14 H 3.696284 1.118018 2.185815 0.000000 15 H 3.443773 2.253738 1.093336 2.468410 0.000000 16 H 2.253653 3.443791 2.174255 4.330002 2.629347 17 H 1.118088 3.696327 3.352642 4.813388 4.329342 18 C 1.536318 2.508709 2.834907 3.493110 3.845026 19 H 2.174099 3.264416 3.243927 4.171217 4.105012 20 H 2.181193 3.272152 3.852035 4.191944 4.893085 21 C 2.508942 1.536147 2.447157 2.204284 3.282489 22 H 3.264811 2.173685 2.726691 2.515435 3.287185 23 H 3.272227 2.181324 3.426508 2.543295 4.228358 16 17 18 19 20 16 H 0.000000 17 H 2.467171 0.000000 18 C 3.282070 2.203952 0.000000 19 H 3.286694 2.514671 1.119062 0.000000 20 H 4.227800 2.543148 1.118849 1.806890 0.000000 21 C 3.845152 3.493013 1.525608 2.182111 2.184340 22 H 4.105275 4.170875 2.182108 2.300279 2.927712 23 H 4.893162 4.192006 2.184395 2.927762 2.307040 21 22 23 21 C 0.000000 22 H 1.119045 0.000000 23 H 1.118850 1.806866 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.455347 -1.142115 -0.182554 2 6 0 0.104383 -0.774101 -0.750641 3 6 0 0.104580 0.774526 -0.751049 4 6 0 1.454687 1.142792 -0.181762 5 8 0 2.205341 0.000439 0.110523 6 1 0 0.031261 -1.180483 -1.793360 7 1 0 0.031246 1.181264 -1.793473 8 8 0 2.002459 2.209717 0.040214 9 8 0 2.002568 -2.208899 0.041488 10 6 0 -0.997706 -0.672049 1.456181 11 6 0 -1.072154 -1.289074 0.088517 12 6 0 -1.075575 1.289697 0.090153 13 6 0 -0.999268 0.671172 1.457023 14 1 0 -1.069275 2.406972 0.130416 15 1 0 -0.959198 1.313661 2.340756 16 1 0 -0.956317 -1.315684 2.339034 17 1 0 -1.064727 -2.406413 0.128719 18 6 0 -2.351778 -0.763600 -0.579848 19 1 0 -3.239237 -1.152208 -0.019760 20 1 0 -2.412905 -1.153905 -1.626628 21 6 0 -2.353564 0.762007 -0.579202 22 1 0 -3.241904 1.148069 -0.018782 23 1 0 -2.415589 1.153133 -1.625624 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3077488 0.8804914 0.6586826 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.1038566346 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.160155319312 A.U. after 11 cycles Convg = 0.6289D-08 -V/T = 0.9966 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000336242 -0.000109593 0.000598050 2 6 0.000677469 0.000323007 -0.000752902 3 6 -0.001204066 0.000514734 0.000714478 4 6 -0.000295065 0.000150663 0.000180605 5 8 0.000480511 -0.000012195 -0.000053001 6 1 -0.000218783 -0.000079939 0.000048094 7 1 -0.000280165 0.000080307 0.000172029 8 8 0.000179027 0.000191134 0.000068518 9 8 0.000210342 -0.000163453 -0.000105946 10 6 0.000215548 -0.000670147 0.000353378 11 6 -0.000488869 -0.000766730 0.000426174 12 6 0.001317242 -0.000107737 -0.000793277 13 6 0.000232240 0.000761081 0.000147336 14 1 0.000281558 -0.000004816 -0.000174083 15 1 0.000097453 0.000186883 0.000199422 16 1 0.000103370 -0.000169724 0.000200875 17 1 0.000193420 -0.000149534 -0.000134608 18 6 -0.000368984 -0.000260888 -0.000324912 19 1 -0.000186540 -0.000129700 0.000025184 20 1 -0.000111763 -0.000099050 -0.000285907 21 6 -0.000189262 0.000286514 -0.000258213 22 1 -0.000227753 0.000129624 0.000021180 23 1 -0.000080689 0.000099558 -0.000272473 ------------------------------------------------------------------- Cartesian Forces: Max 0.001317242 RMS 0.000387536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001509714 RMS 0.000234759 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -2.95D-05 DEPred=-5.38D-05 R= 5.48D-01 SS= 1.41D+00 RLast= 4.05D-02 DXNew= 1.2528D+00 1.2135D-01 Trust test= 5.48D-01 RLast= 4.05D-02 DXMaxT set to 7.45D-01 ITU= 1 0 1 1 1 0 Eigenvalues --- 0.00526 0.00725 0.00820 0.00919 0.01097 Eigenvalues --- 0.01471 0.01869 0.02095 0.02161 0.02690 Eigenvalues --- 0.03156 0.03822 0.04167 0.04388 0.04518 Eigenvalues --- 0.04669 0.04873 0.05096 0.05180 0.05275 Eigenvalues --- 0.05506 0.06405 0.07600 0.07908 0.07932 Eigenvalues --- 0.07999 0.08180 0.08558 0.09463 0.10828 Eigenvalues --- 0.12140 0.15731 0.15997 0.16433 0.18827 Eigenvalues --- 0.21200 0.24511 0.24918 0.25071 0.25310 Eigenvalues --- 0.28097 0.28385 0.30215 0.30320 0.30652 Eigenvalues --- 0.31040 0.31463 0.31473 0.31525 0.31893 Eigenvalues --- 0.32119 0.32377 0.32468 0.33630 0.34175 Eigenvalues --- 0.34257 0.36286 0.42204 0.44278 0.45477 Eigenvalues --- 0.61724 0.95354 0.95782 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-1.49550004D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.55636 0.27519 0.16845 Iteration 1 RMS(Cart)= 0.00192683 RMS(Int)= 0.00000232 Iteration 2 RMS(Cart)= 0.00000268 RMS(Int)= 0.00000126 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000126 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85546 0.00026 0.00075 -0.00048 0.00027 2.85573 R2 2.64144 0.00026 0.00030 0.00017 0.00048 2.64192 R3 2.30490 0.00022 0.00005 0.00010 0.00015 2.30505 R4 2.92648 0.00032 -0.00044 0.00056 0.00012 2.92660 R5 2.11932 0.00000 -0.00041 0.00005 -0.00036 2.11896 R6 2.89913 0.00045 0.00238 0.00095 0.00333 2.90245 R7 2.85499 0.00026 0.00117 -0.00044 0.00073 2.85571 R8 2.11907 -0.00011 -0.00014 0.00001 -0.00012 2.11895 R9 2.90661 -0.00151 -0.00460 0.00043 -0.00417 2.90244 R10 2.64148 0.00031 0.00023 0.00017 0.00040 2.64189 R11 2.30489 0.00026 0.00008 0.00009 0.00017 2.30506 R12 2.83885 0.00051 0.00110 -0.00043 0.00067 2.83952 R13 2.53832 0.00101 0.00138 -0.00016 0.00122 2.53955 R14 2.06613 0.00027 0.00034 0.00015 0.00049 2.06662 R15 2.11288 0.00015 0.00040 -0.00036 0.00003 2.11291 R16 2.90322 0.00080 0.00102 0.00016 0.00118 2.90440 R17 2.83882 0.00044 0.00106 -0.00030 0.00075 2.83958 R18 2.11275 -0.00001 0.00057 -0.00040 0.00017 2.11292 R19 2.90290 0.00081 0.00145 0.00004 0.00148 2.90438 R20 2.06610 0.00027 0.00040 0.00011 0.00051 2.06661 R21 2.11472 0.00021 0.00025 0.00017 0.00041 2.11513 R22 2.11432 0.00031 0.00061 0.00005 0.00066 2.11498 R23 2.88298 0.00075 0.00146 -0.00006 0.00139 2.88437 R24 2.11469 0.00024 0.00027 0.00016 0.00044 2.11512 R25 2.11432 0.00029 0.00063 0.00001 0.00064 2.11496 A1 1.93849 -0.00001 0.00005 -0.00007 -0.00001 1.93848 A2 2.32292 0.00007 0.00001 0.00013 0.00015 2.32307 A3 2.02159 -0.00006 -0.00015 -0.00011 -0.00026 2.02133 A4 1.81681 0.00006 0.00017 -0.00002 0.00016 1.81696 A5 1.89609 0.00013 0.00137 0.00075 0.00212 1.89822 A6 1.98041 -0.00011 -0.00145 -0.00012 -0.00157 1.97884 A7 1.94134 0.00003 0.00115 0.00049 0.00163 1.94297 A8 1.91337 -0.00003 -0.00035 -0.00003 -0.00038 1.91299 A9 1.91445 -0.00007 -0.00079 -0.00098 -0.00177 1.91268 A10 1.81705 -0.00008 -0.00011 0.00003 -0.00008 1.81697 A11 1.94223 -0.00004 0.00035 0.00044 0.00079 1.94303 A12 1.91208 0.00038 0.00085 0.00008 0.00093 1.91301 A13 1.89686 0.00017 0.00090 0.00025 0.00115 1.89801 A14 1.98007 -0.00019 -0.00117 0.00018 -0.00099 1.97908 A15 1.91425 -0.00023 -0.00077 -0.00091 -0.00167 1.91257 A16 1.93851 0.00006 0.00009 -0.00011 -0.00001 1.93850 A17 2.32285 0.00005 -0.00001 0.00021 0.00020 2.32306 A18 2.02155 -0.00012 -0.00013 -0.00004 -0.00017 2.02139 A19 1.91350 -0.00004 -0.00016 0.00005 -0.00010 1.91340 A20 1.99462 -0.00018 -0.00042 0.00030 -0.00012 1.99450 A21 2.08888 0.00008 0.00085 -0.00068 0.00018 2.08906 A22 2.19965 0.00011 -0.00042 0.00038 -0.00004 2.19961 A23 1.89875 -0.00037 -0.00080 -0.00145 -0.00225 1.89649 A24 1.92839 0.00017 -0.00061 -0.00126 -0.00187 1.92652 A25 1.86083 -0.00022 0.00022 -0.00116 -0.00094 1.85989 A26 1.95778 0.00000 0.00065 0.00086 0.00150 1.95927 A27 1.87220 0.00041 0.00023 0.00192 0.00215 1.87435 A28 1.94226 0.00000 0.00029 0.00103 0.00132 1.94358 A29 1.89731 -0.00006 0.00069 -0.00136 -0.00067 1.89664 A30 1.92846 -0.00018 -0.00066 -0.00129 -0.00195 1.92651 A31 1.85977 -0.00001 0.00135 -0.00131 0.00005 1.85982 A32 1.95887 -0.00001 -0.00044 0.00090 0.00046 1.95933 A33 1.87265 0.00022 -0.00044 0.00205 0.00162 1.87427 A34 1.94300 0.00004 -0.00037 0.00092 0.00055 1.94355 A35 1.99459 0.00000 -0.00038 0.00032 -0.00007 1.99453 A36 2.19951 0.00003 -0.00035 0.00039 0.00005 2.19956 A37 2.08905 -0.00003 0.00074 -0.00071 0.00003 2.08908 A38 1.90077 0.00001 0.00053 -0.00022 0.00031 1.90108 A39 1.91050 0.00015 0.00069 -0.00029 0.00040 1.91090 A40 1.92072 -0.00017 -0.00039 0.00018 -0.00020 1.92052 A41 1.87947 -0.00008 -0.00092 0.00026 -0.00066 1.87881 A42 1.92423 0.00017 0.00002 0.00044 0.00046 1.92469 A43 1.92749 -0.00006 0.00008 -0.00037 -0.00030 1.92719 A44 1.92061 0.00003 -0.00039 0.00024 -0.00015 1.92046 A45 1.90043 0.00006 0.00084 -0.00026 0.00058 1.90101 A46 1.91088 -0.00003 0.00045 -0.00038 0.00007 1.91095 A47 1.92424 0.00001 0.00002 0.00045 0.00047 1.92472 A48 1.92756 -0.00002 0.00005 -0.00039 -0.00034 1.92723 A49 1.87945 -0.00004 -0.00097 0.00033 -0.00063 1.87881 D1 -0.01546 -0.00010 0.00026 -0.00295 -0.00269 -0.01815 D2 2.05453 0.00002 0.00232 -0.00204 0.00028 2.05481 D3 -2.09444 -0.00004 0.00134 -0.00283 -0.00150 -2.09594 D4 -3.13501 0.00003 0.00428 -0.00050 0.00379 -3.13123 D5 -1.06503 0.00016 0.00635 0.00041 0.00676 -1.05827 D6 1.06919 0.00009 0.00536 -0.00038 0.00498 1.07416 D7 0.02728 0.00009 -0.00170 0.00398 0.00228 0.02955 D8 -3.13219 -0.00002 -0.00497 0.00200 -0.00297 -3.13516 D9 -0.00113 0.00008 0.00114 0.00088 0.00202 0.00089 D10 2.03907 0.00021 0.00231 0.00140 0.00371 2.04278 D11 -2.12430 0.00014 0.00215 0.00061 0.00275 -2.12155 D12 -2.03986 -0.00013 -0.00113 -0.00022 -0.00135 -2.04121 D13 0.00033 0.00000 0.00004 0.00030 0.00034 0.00068 D14 2.12015 -0.00006 -0.00012 -0.00050 -0.00061 2.11953 D15 2.12297 -0.00004 -0.00065 0.00071 0.00006 2.12303 D16 -2.12002 0.00010 0.00052 0.00124 0.00175 -2.11826 D17 -0.00020 0.00003 0.00036 0.00044 0.00080 0.00060 D18 1.07277 -0.00015 -0.00132 -0.00094 -0.00227 1.07050 D19 -1.08362 -0.00001 -0.00120 -0.00021 -0.00141 -1.08503 D20 3.08671 0.00003 -0.00134 -0.00002 -0.00136 3.08535 D21 -0.94998 -0.00014 -0.00044 -0.00083 -0.00126 -0.95125 D22 -3.10637 0.00000 -0.00031 -0.00010 -0.00040 -3.10677 D23 1.06396 0.00004 -0.00045 0.00009 -0.00035 1.06361 D24 -3.08642 -0.00010 -0.00112 -0.00078 -0.00190 -3.08832 D25 1.04038 0.00003 -0.00100 -0.00005 -0.00104 1.03934 D26 -1.07248 0.00007 -0.00113 0.00014 -0.00099 -1.07347 D27 0.01742 -0.00003 -0.00224 0.00141 -0.00083 0.01660 D28 3.13259 -0.00010 -0.00411 0.00440 0.00029 3.13288 D29 -2.05408 -0.00001 -0.00302 0.00077 -0.00225 -2.05633 D30 1.06108 -0.00009 -0.00488 0.00375 -0.00113 1.05995 D31 2.09482 0.00029 -0.00190 0.00162 -0.00027 2.09454 D32 -1.07321 0.00021 -0.00377 0.00461 0.00084 -1.07236 D33 0.94980 0.00015 0.00032 0.00026 0.00058 0.95038 D34 3.10664 -0.00002 -0.00020 -0.00037 -0.00057 3.10607 D35 -1.06341 -0.00008 -0.00020 -0.00079 -0.00099 -1.06441 D36 -1.07219 0.00011 0.00061 0.00006 0.00067 -1.07152 D37 1.08464 -0.00006 0.00009 -0.00057 -0.00048 1.08416 D38 -3.08541 -0.00012 0.00009 -0.00099 -0.00090 -3.08631 D39 3.08638 0.00019 0.00081 0.00028 0.00109 3.08747 D40 -1.03997 0.00002 0.00029 -0.00035 -0.00006 -1.04003 D41 1.07317 -0.00004 0.00029 -0.00078 -0.00049 1.07268 D42 -0.02807 -0.00004 0.00251 -0.00336 -0.00085 -0.02893 D43 3.13496 0.00002 0.00402 -0.00579 -0.00177 3.13320 D44 0.99911 -0.00014 -0.00046 0.00055 0.00008 0.99919 D45 3.13785 -0.00019 -0.00136 -0.00150 -0.00287 3.13499 D46 -1.00747 0.00009 -0.00043 0.00163 0.00120 -1.00627 D47 -2.15081 -0.00009 0.00066 0.00161 0.00227 -2.14854 D48 -0.01206 -0.00013 -0.00024 -0.00044 -0.00068 -0.01274 D49 2.12580 0.00015 0.00069 0.00270 0.00339 2.12919 D50 0.00031 -0.00008 -0.00044 0.00039 -0.00005 0.00026 D51 3.13285 -0.00002 0.00091 0.00106 0.00197 3.13482 D52 -3.13234 -0.00014 -0.00165 -0.00074 -0.00240 -3.13474 D53 0.00020 -0.00008 -0.00029 -0.00008 -0.00038 -0.00018 D54 3.10252 0.00016 0.00071 -0.00096 -0.00025 3.10227 D55 1.05190 0.00016 0.00112 -0.00098 0.00014 1.05204 D56 -1.06950 0.00026 0.00082 -0.00044 0.00038 -1.06912 D57 -1.14893 -0.00018 0.00000 -0.00227 -0.00227 -1.15120 D58 3.08364 -0.00017 0.00041 -0.00229 -0.00188 3.08176 D59 0.96224 -0.00008 0.00012 -0.00176 -0.00164 0.96060 D60 0.99854 0.00010 0.00114 0.00072 0.00186 1.00040 D61 -1.05207 0.00010 0.00155 0.00069 0.00225 -1.04983 D62 3.10971 0.00020 0.00126 0.00123 0.00249 3.11220 D63 -0.99782 -0.00014 -0.00046 -0.00107 -0.00153 -0.99935 D64 2.15220 -0.00020 -0.00172 -0.00169 -0.00341 2.14879 D65 -3.13637 0.00013 0.00019 0.00092 0.00111 -3.13526 D66 0.01365 0.00007 -0.00107 0.00029 -0.00078 0.01287 D67 1.00703 -0.00007 0.00124 -0.00222 -0.00098 1.00605 D68 -2.12613 -0.00013 -0.00002 -0.00284 -0.00286 -2.12899 D69 1.06824 0.00006 -0.00026 0.00070 0.00044 1.06868 D70 -3.10404 0.00012 0.00005 0.00124 0.00129 -3.10275 D71 -1.05343 0.00009 -0.00037 0.00127 0.00090 -1.05252 D72 -0.96153 0.00002 -0.00151 0.00191 0.00040 -0.96113 D73 1.14937 0.00008 -0.00120 0.00245 0.00126 1.15063 D74 -3.08320 0.00005 -0.00162 0.00249 0.00087 -3.08233 D75 -3.11112 -0.00014 -0.00043 -0.00116 -0.00160 -3.11272 D76 -1.00022 -0.00008 -0.00012 -0.00062 -0.00074 -1.00096 D77 1.05039 -0.00011 -0.00054 -0.00059 -0.00113 1.04926 D78 -0.00046 0.00009 0.00088 0.00000 0.00088 0.00042 D79 -2.09702 -0.00001 0.00008 -0.00012 -0.00004 -2.09706 D80 2.11123 0.00005 0.00123 -0.00057 0.00065 2.11188 D81 2.09657 0.00009 0.00130 0.00012 0.00142 2.09799 D82 0.00002 -0.00001 0.00050 0.00000 0.00050 0.00051 D83 -2.07492 0.00005 0.00165 -0.00045 0.00120 -2.07373 D84 -2.11171 0.00006 0.00023 0.00048 0.00071 -2.11100 D85 2.07493 -0.00004 -0.00058 0.00036 -0.00022 2.07471 D86 -0.00001 0.00002 0.00057 -0.00009 0.00048 0.00047 Item Value Threshold Converged? Maximum Force 0.001510 0.000450 NO RMS Force 0.000235 0.000300 YES Maximum Displacement 0.012273 0.001800 NO RMS Displacement 0.001927 0.001200 NO Predicted change in Energy=-1.494492D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.455162 -1.142125 -0.199529 2 6 0 0.101881 -0.771818 -0.760954 3 6 0 0.101830 0.776859 -0.755186 4 6 0 1.455575 1.143072 -0.192228 5 8 0 2.207719 -0.000573 0.092080 6 1 0 0.021353 -1.175692 -1.803896 7 1 0 0.020571 1.188542 -1.795006 8 8 0 2.004695 2.209115 0.031152 9 8 0 2.004739 -2.209736 0.015042 10 6 0 -0.984856 -0.678098 1.453535 11 6 0 -1.071176 -1.290393 0.084056 12 6 0 -1.070743 1.289066 0.094355 13 6 0 -0.984445 0.665761 1.458896 14 1 0 -1.061382 2.406297 0.137658 15 1 0 -0.934611 1.305416 2.344520 16 1 0 -0.935259 -1.324875 2.333986 17 1 0 -1.062220 -2.407932 0.118459 18 6 0 -2.354290 -0.760940 -0.575861 19 1 0 -3.239578 -1.151146 -0.013017 20 1 0 -2.421639 -1.147026 -1.624197 21 6 0 -2.354208 0.765391 -0.569454 22 1 0 -3.239150 1.150982 -0.002906 23 1 0 -2.422001 1.160305 -1.614456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511189 0.000000 3 C 2.413040 1.548688 0.000000 4 C 2.285209 2.413036 1.511178 0.000000 5 O 1.398042 2.399383 2.399380 1.398026 0.000000 6 H 2.151959 1.121306 2.217820 3.167197 3.123432 7 H 3.167903 2.217857 1.121300 2.151790 3.123892 8 O 3.403823 3.624099 2.508102 1.219786 2.219831 9 O 1.219782 2.508116 3.624095 3.403801 2.219806 10 C 2.983559 2.468551 2.859411 3.461343 3.536260 11 C 2.546524 1.535911 2.520674 3.518885 3.523471 12 C 3.518132 2.520684 1.535905 2.546708 3.522994 13 C 3.459842 2.859103 2.468702 2.984582 3.535831 14 H 4.363255 3.501586 2.192100 2.835425 4.059818 15 H 4.263057 3.877266 3.310855 3.489188 4.080850 16 H 3.488009 3.310617 3.877605 4.264810 4.081450 17 H 2.835594 2.192115 3.501594 4.364109 4.060613 18 C 3.846928 2.463160 2.903362 4.276389 4.672926 19 H 4.698451 3.445090 3.928489 5.228767 5.568474 20 H 4.130288 2.693347 3.290047 4.725237 5.068620 21 C 4.276302 2.903800 2.463077 3.846997 4.672847 22 H 5.228151 3.928649 3.445002 4.698547 5.568077 23 H 4.726055 3.291131 2.693530 4.130209 5.068946 6 7 8 9 10 6 H 0.000000 7 H 2.364251 0.000000 8 O 4.331047 2.883256 0.000000 9 O 2.882986 4.331454 4.418880 0.000000 10 C 3.445419 3.879207 4.392788 3.654156 0.000000 11 C 2.184293 3.296650 4.659434 3.211107 1.502608 12 C 3.297130 2.184207 3.210732 4.659023 2.392589 13 C 3.879225 3.445466 3.654497 4.391858 1.343870 14 H 4.215756 2.527597 3.074256 5.542914 3.354233 15 H 4.927385 4.249907 3.848098 5.140286 2.175019 16 H 4.249639 4.927418 5.141542 3.847606 1.093606 17 H 2.527448 4.215259 5.543529 3.075096 2.186490 18 C 2.706247 3.305566 5.309467 4.631341 2.449624 19 H 3.720419 4.390695 6.228619 5.350164 2.730992 20 H 2.449759 3.383555 5.796230 4.838314 3.428800 21 C 3.306802 2.705663 4.630885 5.309749 2.837475 22 H 4.391794 3.720056 5.349646 6.228412 3.247860 23 H 3.385668 2.449399 4.837734 5.797281 3.854566 11 12 13 14 15 11 C 0.000000 12 C 2.579479 0.000000 13 C 2.392539 1.502640 0.000000 14 H 3.697092 1.118109 2.186562 0.000000 15 H 3.444789 2.254338 1.093605 2.469463 0.000000 16 H 2.254295 3.444849 2.175048 4.331444 2.630312 17 H 1.118104 3.697086 3.354163 4.814268 4.331349 18 C 1.536943 2.509822 2.837637 3.494583 3.848888 19 H 2.175036 3.266498 3.248585 4.174044 4.111636 20 H 2.182299 3.273054 3.854501 4.192915 4.896574 21 C 2.509879 1.536932 2.449567 2.205443 3.286050 22 H 3.266188 2.174975 2.730567 2.517588 3.293199 23 H 3.273467 2.182319 3.428795 2.544344 4.231652 16 17 18 19 20 16 H 0.000000 17 H 2.469351 0.000000 18 C 3.286165 2.205472 0.000000 19 H 3.293704 2.517475 1.119280 0.000000 20 H 4.231804 2.544553 1.119199 1.806915 0.000000 21 C 3.848712 3.494629 1.526344 2.183258 2.185033 22 H 4.110820 4.173681 2.183277 2.302150 2.928779 23 H 4.896602 4.193365 2.185050 2.928454 2.307351 21 22 23 21 C 0.000000 22 H 1.119276 0.000000 23 H 1.119188 1.806907 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.453569 -1.142614 -0.181999 2 6 0 0.103108 -0.774264 -0.751442 3 6 0 0.103119 0.774424 -0.751218 4 6 0 1.454080 1.142595 -0.182877 5 8 0 2.204740 -0.000056 0.109244 6 1 0 0.027722 -1.181866 -1.793318 7 1 0 0.027035 1.182385 -1.792896 8 8 0 2.002150 2.209408 0.039402 9 8 0 2.002015 -2.209472 0.039112 10 6 0 -0.994578 -0.672571 1.457288 11 6 0 -1.074150 -1.289762 0.089599 12 6 0 -1.073617 1.289718 0.090666 13 6 0 -0.994115 0.671298 1.457839 14 1 0 -1.064405 2.407096 0.130015 15 1 0 -0.948630 1.314118 2.341404 16 1 0 -0.949380 -1.316193 2.340283 17 1 0 -1.065431 -2.407171 0.128046 18 6 0 -2.353950 -0.762622 -0.578556 19 1 0 -3.242037 -1.150774 -0.018710 20 1 0 -2.416128 -1.152456 -1.625823 21 6 0 -2.353809 0.763722 -0.577613 22 1 0 -3.241524 1.151375 -0.016839 23 1 0 -2.416403 1.154894 -1.624345 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3073000 0.8808184 0.6588218 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.0942791018 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.160170430227 A.U. after 11 cycles Convg = 0.4071D-08 -V/T = 0.9966 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008566 0.000014074 -0.000179256 2 6 -0.000075226 -0.000002648 0.000124701 3 6 -0.000011688 0.000002424 0.000005022 4 6 -0.000130814 -0.000004854 0.000162394 5 8 0.000092675 -0.000001197 -0.000007085 6 1 -0.000018064 0.000009899 0.000014715 7 1 -0.000037811 -0.000020097 -0.000003518 8 8 0.000046554 -0.000016183 -0.000031106 9 8 -0.000000184 0.000007909 0.000085715 10 6 -0.000011944 -0.000035837 -0.000016053 11 6 0.000028478 0.000060405 -0.000089138 12 6 0.000061747 -0.000055168 -0.000062303 13 6 -0.000046604 0.000051921 -0.000026283 14 1 0.000017487 0.000003393 -0.000016672 15 1 0.000031572 0.000039369 0.000021862 16 1 0.000023675 -0.000034595 0.000025257 17 1 0.000013617 -0.000006519 -0.000025153 18 6 0.000012447 -0.000015513 0.000048595 19 1 0.000000932 -0.000002454 -0.000005612 20 1 -0.000006747 -0.000014269 -0.000033271 21 6 0.000014007 0.000004808 0.000051668 22 1 -0.000006032 0.000001173 -0.000006315 23 1 -0.000006643 0.000013960 -0.000038163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000179256 RMS 0.000048946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000107975 RMS 0.000021226 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -1.51D-05 DEPred=-1.49D-05 R= 1.01D+00 SS= 1.41D+00 RLast= 1.90D-02 DXNew= 1.2528D+00 5.7114D-02 Trust test= 1.01D+00 RLast= 1.90D-02 DXMaxT set to 7.45D-01 ITU= 1 1 0 1 1 1 0 Eigenvalues --- 0.00530 0.00726 0.00848 0.00980 0.01118 Eigenvalues --- 0.01444 0.01870 0.02096 0.02165 0.02727 Eigenvalues --- 0.03164 0.03825 0.04154 0.04408 0.04513 Eigenvalues --- 0.04712 0.04880 0.05097 0.05188 0.05292 Eigenvalues --- 0.05512 0.06420 0.07608 0.07916 0.07932 Eigenvalues --- 0.08041 0.08192 0.08645 0.09449 0.10825 Eigenvalues --- 0.12179 0.15725 0.15997 0.16420 0.18826 Eigenvalues --- 0.21285 0.24573 0.24904 0.25110 0.25211 Eigenvalues --- 0.28174 0.28377 0.29996 0.30284 0.30705 Eigenvalues --- 0.31014 0.31468 0.31480 0.31525 0.31895 Eigenvalues --- 0.32040 0.32386 0.32468 0.33587 0.34173 Eigenvalues --- 0.34231 0.35060 0.42001 0.44276 0.45369 Eigenvalues --- 0.61423 0.95354 0.95735 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-2.48729437D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.91270 0.03067 0.02874 0.02789 Iteration 1 RMS(Cart)= 0.00066397 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85573 0.00001 0.00010 -0.00006 0.00004 2.85577 R2 2.64192 0.00001 0.00000 0.00003 0.00004 2.64195 R3 2.30505 0.00001 0.00000 0.00002 0.00002 2.30507 R4 2.92660 -0.00004 -0.00007 -0.00003 -0.00009 2.92650 R5 2.11896 -0.00002 -0.00002 -0.00001 -0.00003 2.11893 R6 2.90245 -0.00010 -0.00011 -0.00009 -0.00020 2.90226 R7 2.85571 0.00001 0.00010 -0.00002 0.00008 2.85579 R8 2.11895 0.00000 -0.00002 0.00002 0.00001 2.11896 R9 2.90244 -0.00011 -0.00015 -0.00020 -0.00035 2.90209 R10 2.64189 0.00001 0.00000 0.00005 0.00005 2.64194 R11 2.30506 0.00000 0.00000 0.00002 0.00001 2.30507 R12 2.83952 0.00001 0.00011 0.00003 0.00014 2.83966 R13 2.53955 0.00006 0.00010 0.00010 0.00020 2.53974 R14 2.06662 0.00004 0.00001 0.00013 0.00014 2.06676 R15 2.11291 0.00001 0.00006 -0.00004 0.00002 2.11293 R16 2.90440 -0.00002 0.00007 -0.00003 0.00003 2.90443 R17 2.83958 -0.00002 0.00009 -0.00008 0.00001 2.83959 R18 2.11292 0.00000 0.00006 -0.00005 0.00001 2.11293 R19 2.90438 0.00000 0.00008 0.00004 0.00012 2.90450 R20 2.06661 0.00004 0.00001 0.00013 0.00014 2.06676 R21 2.11513 0.00000 0.00000 0.00001 0.00002 2.11515 R22 2.11498 0.00004 0.00003 0.00010 0.00014 2.11512 R23 2.88437 0.00002 0.00010 0.00001 0.00011 2.88448 R24 2.11512 0.00000 0.00000 0.00003 0.00003 2.11516 R25 2.11496 0.00004 0.00004 0.00011 0.00015 2.11511 A1 1.93848 0.00003 0.00001 0.00008 0.00009 1.93857 A2 2.32307 0.00002 -0.00001 0.00015 0.00014 2.32321 A3 2.02133 -0.00005 0.00000 -0.00015 -0.00015 2.02118 A4 1.81696 -0.00001 0.00000 -0.00001 0.00000 1.81696 A5 1.89822 0.00000 0.00000 -0.00003 -0.00003 1.89819 A6 1.97884 0.00002 -0.00007 0.00041 0.00034 1.97919 A7 1.94297 0.00000 0.00001 -0.00005 -0.00004 1.94293 A8 1.91299 0.00001 0.00001 0.00002 0.00002 1.91302 A9 1.91268 -0.00001 0.00004 -0.00032 -0.00028 1.91240 A10 1.81697 0.00000 0.00000 -0.00003 -0.00004 1.81693 A11 1.94303 -0.00001 0.00000 -0.00012 -0.00011 1.94291 A12 1.91301 0.00002 0.00002 0.00002 0.00004 1.91305 A13 1.89801 0.00003 0.00004 0.00051 0.00056 1.89857 A14 1.97908 -0.00002 -0.00009 -0.00017 -0.00026 1.97882 A15 1.91257 -0.00002 0.00002 -0.00020 -0.00018 1.91239 A16 1.93850 0.00002 0.00001 0.00006 0.00007 1.93857 A17 2.32306 0.00003 -0.00002 0.00010 0.00008 2.32314 A18 2.02139 -0.00005 0.00000 -0.00023 -0.00024 2.02115 A19 1.91340 -0.00004 -0.00001 -0.00015 -0.00016 1.91323 A20 1.99450 -0.00001 -0.00005 0.00002 -0.00003 1.99447 A21 2.08906 -0.00001 0.00011 -0.00019 -0.00008 2.08897 A22 2.19961 0.00002 -0.00005 0.00017 0.00012 2.19973 A23 1.89649 -0.00001 0.00010 -0.00016 -0.00006 1.89643 A24 1.92652 -0.00001 0.00007 -0.00038 -0.00031 1.92621 A25 1.85989 0.00001 0.00014 -0.00020 -0.00006 1.85983 A26 1.95927 0.00000 -0.00006 0.00027 0.00021 1.95948 A27 1.87435 0.00001 -0.00016 0.00034 0.00018 1.87453 A28 1.94358 -0.00001 -0.00009 0.00013 0.00004 1.94362 A29 1.89664 -0.00001 0.00012 -0.00041 -0.00028 1.89636 A30 1.92651 0.00000 0.00007 -0.00040 -0.00033 1.92618 A31 1.85982 0.00000 0.00016 0.00008 0.00024 1.86006 A32 1.95933 0.00000 -0.00008 0.00019 0.00011 1.95944 A33 1.87427 0.00001 -0.00018 0.00035 0.00017 1.87444 A34 1.94355 0.00000 -0.00008 0.00018 0.00010 1.94365 A35 1.99453 -0.00002 -0.00005 -0.00005 -0.00011 1.99442 A36 2.19956 0.00003 -0.00005 0.00025 0.00020 2.19976 A37 2.08908 -0.00001 0.00010 -0.00019 -0.00008 2.08899 A38 1.90108 0.00000 0.00005 0.00002 0.00008 1.90116 A39 1.91090 0.00000 0.00006 -0.00007 -0.00001 1.91089 A40 1.92052 -0.00001 -0.00004 -0.00006 -0.00009 1.92042 A41 1.87881 0.00000 -0.00008 0.00003 -0.00005 1.87876 A42 1.92469 0.00001 -0.00004 0.00017 0.00013 1.92482 A43 1.92719 -0.00001 0.00004 -0.00009 -0.00005 1.92714 A44 1.92046 0.00000 -0.00005 0.00005 0.00000 1.92046 A45 1.90101 0.00000 0.00007 -0.00004 0.00003 1.90105 A46 1.91095 0.00000 0.00006 -0.00003 0.00003 1.91098 A47 1.92472 0.00001 -0.00003 0.00006 0.00003 1.92475 A48 1.92723 -0.00001 0.00003 -0.00007 -0.00003 1.92719 A49 1.87881 0.00000 -0.00009 0.00002 -0.00006 1.87875 D1 -0.01815 0.00002 0.00033 0.00062 0.00095 -0.01720 D2 2.05481 0.00002 0.00034 0.00055 0.00089 2.05570 D3 -2.09594 0.00001 0.00035 0.00039 0.00074 -2.09520 D4 -3.13123 -0.00003 0.00021 -0.00337 -0.00315 -3.13438 D5 -1.05827 -0.00003 0.00023 -0.00344 -0.00322 -1.06149 D6 1.07416 -0.00004 0.00024 -0.00360 -0.00336 1.07080 D7 0.02955 0.00000 -0.00052 0.00092 0.00041 0.02996 D8 -3.13516 0.00004 -0.00043 0.00416 0.00374 -3.13143 D9 0.00089 -0.00003 -0.00003 -0.00177 -0.00180 -0.00091 D10 2.04278 0.00000 0.00002 -0.00124 -0.00122 2.04156 D11 -2.12155 -0.00002 0.00006 -0.00156 -0.00150 -2.12304 D12 -2.04121 -0.00003 -0.00004 -0.00171 -0.00175 -2.04296 D13 0.00068 0.00001 0.00001 -0.00118 -0.00117 -0.00049 D14 2.11953 -0.00001 0.00005 -0.00150 -0.00144 2.11809 D15 2.12303 -0.00001 -0.00011 -0.00128 -0.00139 2.12164 D16 -2.11826 0.00002 -0.00005 -0.00075 -0.00081 -2.11907 D17 0.00060 0.00000 -0.00001 -0.00107 -0.00108 -0.00049 D18 1.07050 -0.00001 0.00000 0.00083 0.00083 1.07132 D19 -1.08503 0.00000 -0.00004 0.00085 0.00081 -1.08422 D20 3.08535 0.00000 -0.00006 0.00104 0.00098 3.08633 D21 -0.95125 -0.00002 0.00003 0.00058 0.00061 -0.95064 D22 -3.10677 -0.00001 -0.00001 0.00060 0.00059 -3.10618 D23 1.06361 0.00000 -0.00003 0.00079 0.00076 1.06437 D24 -3.08832 -0.00001 -0.00002 0.00084 0.00082 -3.08750 D25 1.03934 0.00000 -0.00006 0.00086 0.00080 1.04014 D26 -1.07347 0.00001 -0.00008 0.00105 0.00097 -1.07249 D27 0.01660 0.00003 -0.00027 0.00246 0.00219 0.01879 D28 3.13288 -0.00002 -0.00052 -0.00129 -0.00181 3.13107 D29 -2.05633 0.00003 -0.00030 0.00238 0.00208 -2.05425 D30 1.05995 -0.00002 -0.00054 -0.00138 -0.00192 1.05803 D31 2.09454 0.00005 -0.00030 0.00238 0.00208 2.09662 D32 -1.07236 -0.00001 -0.00054 -0.00137 -0.00192 -1.07428 D33 0.95038 0.00002 -0.00001 0.00099 0.00097 0.95136 D34 3.10607 0.00001 0.00002 0.00069 0.00070 3.10677 D35 -1.06441 0.00001 0.00005 0.00073 0.00078 -1.06362 D36 -1.07152 0.00002 0.00003 0.00112 0.00115 -1.07037 D37 1.08416 0.00001 0.00006 0.00082 0.00088 1.08504 D38 -3.08631 0.00001 0.00010 0.00086 0.00096 -3.08535 D39 3.08747 0.00000 0.00002 0.00072 0.00074 3.08821 D40 -1.04003 -0.00001 0.00005 0.00042 0.00047 -1.03956 D41 1.07268 -0.00001 0.00008 0.00047 0.00055 1.07323 D42 -0.02893 -0.00002 0.00049 -0.00217 -0.00168 -0.03060 D43 3.13320 0.00003 0.00069 0.00087 0.00156 3.13476 D44 0.99919 0.00000 -0.00004 0.00032 0.00028 0.99947 D45 3.13499 -0.00001 0.00008 -0.00010 -0.00002 3.13497 D46 -1.00627 -0.00001 -0.00018 0.00047 0.00029 -1.00598 D47 -2.14854 0.00002 -0.00006 0.00084 0.00078 -2.14776 D48 -0.01274 0.00000 0.00006 0.00042 0.00048 -0.01227 D49 2.12919 0.00001 -0.00020 0.00098 0.00078 2.12997 D50 0.00026 0.00000 -0.00004 -0.00046 -0.00050 -0.00024 D51 3.13482 0.00002 -0.00002 0.00079 0.00077 3.13559 D52 -3.13474 -0.00002 -0.00002 -0.00101 -0.00103 -3.13577 D53 -0.00018 0.00000 0.00000 0.00024 0.00024 0.00006 D54 3.10227 0.00000 0.00010 -0.00001 0.00009 3.10236 D55 1.05204 0.00000 0.00013 -0.00002 0.00011 1.05215 D56 -1.06912 0.00002 0.00007 0.00017 0.00024 -1.06888 D57 -1.15120 0.00000 0.00021 -0.00013 0.00008 -1.15112 D58 3.08176 0.00000 0.00024 -0.00014 0.00010 3.08186 D59 0.96060 0.00001 0.00018 0.00005 0.00023 0.96083 D60 1.00040 0.00001 -0.00002 0.00051 0.00049 1.00089 D61 -1.04983 0.00001 0.00000 0.00050 0.00051 -1.04932 D62 3.11220 0.00002 -0.00006 0.00070 0.00064 3.11284 D63 -0.99935 0.00000 0.00009 -0.00008 0.00001 -0.99934 D64 2.14879 -0.00002 0.00007 -0.00124 -0.00117 2.14761 D65 -3.13526 0.00002 -0.00003 0.00059 0.00056 -3.13471 D66 0.01287 0.00000 -0.00005 -0.00058 -0.00063 0.01225 D67 1.00605 0.00001 0.00025 0.00000 0.00024 1.00630 D68 -2.12899 -0.00001 0.00022 -0.00117 -0.00094 -2.12993 D69 1.06868 -0.00002 -0.00009 0.00020 0.00011 1.06879 D70 -3.10275 0.00000 -0.00012 0.00029 0.00017 -3.10258 D71 -1.05252 0.00000 -0.00015 0.00028 0.00013 -1.05239 D72 -0.96113 -0.00002 -0.00023 0.00046 0.00023 -0.96090 D73 1.15063 0.00000 -0.00025 0.00054 0.00029 1.15092 D74 -3.08233 0.00000 -0.00028 0.00054 0.00025 -3.08208 D75 -3.11272 -0.00002 0.00004 -0.00012 -0.00008 -3.11280 D76 -1.00096 -0.00001 0.00002 -0.00004 -0.00002 -1.00099 D77 1.04926 -0.00001 -0.00001 -0.00005 -0.00006 1.04920 D78 0.00042 0.00000 0.00002 -0.00046 -0.00044 -0.00002 D79 -2.09706 -0.00001 -0.00001 -0.00048 -0.00050 -2.09756 D80 2.11188 -0.00001 0.00009 -0.00051 -0.00042 2.11147 D81 2.09799 0.00001 0.00004 -0.00036 -0.00032 2.09768 D82 0.00051 0.00000 0.00000 -0.00038 -0.00038 0.00014 D83 -2.07373 0.00000 0.00011 -0.00041 -0.00030 -2.07403 D84 -2.11100 0.00000 -0.00005 -0.00027 -0.00033 -2.11132 D85 2.07471 0.00000 -0.00009 -0.00030 -0.00039 2.07432 D86 0.00047 0.00000 0.00002 -0.00032 -0.00031 0.00016 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.003580 0.001800 NO RMS Displacement 0.000664 0.001200 YES Predicted change in Energy=-7.599404D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.455327 -1.142314 -0.200993 2 6 0 0.101612 -0.771558 -0.761129 3 6 0 0.101828 0.777067 -0.754746 4 6 0 1.455147 1.142776 -0.190333 5 8 0 2.207961 -0.001045 0.091618 6 1 0 0.020187 -1.174956 -1.804166 7 1 0 0.021024 1.189058 -1.794484 8 8 0 2.004982 2.208559 0.032559 9 8 0 2.003973 -2.210059 0.015342 10 6 0 -0.984475 -0.677806 1.453592 11 6 0 -1.071075 -1.290267 0.084123 12 6 0 -1.071047 1.289141 0.094124 13 6 0 -0.984631 0.666159 1.458812 14 1 0 -1.061603 2.406393 0.137035 15 1 0 -0.934045 1.306148 2.344244 16 1 0 -0.933792 -1.324618 2.334048 17 1 0 -1.061632 -2.407819 0.118367 18 6 0 -2.354412 -0.761217 -0.575725 19 1 0 -3.239594 -1.151415 -0.012692 20 1 0 -2.421858 -1.147624 -1.624015 21 6 0 -2.354395 0.765173 -0.569823 22 1 0 -3.239517 1.150950 -0.003652 23 1 0 -2.421998 1.159730 -1.615057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511210 0.000000 3 C 2.413012 1.548638 0.000000 4 C 2.285115 2.412994 1.511217 0.000000 5 O 1.398061 2.399494 2.399497 1.398053 0.000000 6 H 2.151943 1.121288 2.217733 3.167878 3.123847 7 H 3.167292 2.217732 1.121303 2.152244 3.123527 8 O 3.403678 3.624067 2.508190 1.219793 2.219694 9 O 1.219792 2.508220 3.624102 3.403677 2.219724 10 C 2.984301 2.468474 2.858927 3.459590 3.536188 11 C 2.546741 1.535808 2.520570 3.518071 3.523383 12 C 3.518755 2.520530 1.535720 2.546369 3.523702 13 C 3.461058 2.859212 2.468306 2.983180 3.536527 14 H 4.363774 3.501306 2.191700 2.835124 4.060525 15 H 4.264070 3.877214 3.310091 3.486977 4.081088 16 H 3.488203 3.310295 3.876885 4.262342 4.080557 17 H 2.835238 2.191802 3.501351 4.363049 4.059989 18 C 3.847047 2.463034 2.903702 4.276267 4.673164 19 H 4.698704 3.445012 3.928713 5.228332 5.568670 20 H 4.130082 2.693306 3.290753 4.725732 5.068852 21 C 4.276509 2.903466 2.463203 3.846974 4.673295 22 H 5.228725 3.928480 3.445072 4.698382 5.568769 23 H 4.725742 3.290544 2.693746 4.130664 5.069187 6 7 8 9 10 6 H 0.000000 7 H 2.364035 0.000000 8 O 4.331414 2.883325 0.000000 9 O 2.884000 4.331462 4.418653 0.000000 10 C 3.445212 3.878944 4.391730 3.653380 0.000000 11 C 2.183983 3.296801 4.659031 3.210401 1.502682 12 C 3.296373 2.183913 3.211086 4.659009 2.392599 13 C 3.878967 3.445098 3.653900 4.391810 1.343975 14 H 4.214806 2.526806 3.074735 5.542941 3.354333 15 H 4.927042 4.249110 3.846572 5.139985 2.175288 16 H 4.249387 4.926968 5.139707 3.845890 1.093680 17 H 2.527135 4.215290 5.542782 3.073704 2.186716 18 C 2.705359 3.306304 5.309793 4.630770 2.449860 19 H 3.719691 4.391380 6.228728 5.349440 2.731274 20 H 2.448833 3.384792 5.796992 4.837793 3.429061 21 C 3.305501 2.705936 4.631458 5.309407 2.837795 22 H 4.390599 3.720169 5.350198 6.228237 3.248557 23 H 3.383901 2.449778 4.838682 5.796801 3.854817 11 12 13 14 15 11 C 0.000000 12 C 2.579427 0.000000 13 C 2.392664 1.502646 0.000000 14 H 3.697050 1.118115 2.186648 0.000000 15 H 3.445039 2.254351 1.093680 2.469530 0.000000 16 H 2.254371 3.444972 2.175273 4.331701 2.630785 17 H 1.118117 3.697052 3.354409 4.814248 4.331785 18 C 1.536960 2.509919 2.837788 3.494730 3.849372 19 H 2.175115 3.266545 3.248654 4.174213 4.112216 20 H 2.182360 3.273304 3.854769 4.193164 4.897107 21 C 2.509858 1.536994 2.449779 2.205576 3.286615 22 H 3.266402 2.175068 2.730995 2.517785 3.294223 23 H 3.273330 2.182457 3.429038 2.544538 4.232199 16 17 18 19 20 16 H 0.000000 17 H 2.469598 0.000000 18 C 3.286695 2.205525 0.000000 19 H 3.294527 2.517786 1.119288 0.000000 20 H 4.232248 2.544444 1.119272 1.806949 0.000000 21 C 3.849390 3.494670 1.526401 2.183410 2.185100 22 H 4.112133 4.174076 2.183360 2.302383 2.928752 23 H 4.897159 4.193180 2.185135 2.928724 2.307371 21 22 23 21 C 0.000000 22 H 1.119293 0.000000 23 H 1.119267 1.806943 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.453919 -1.142620 -0.183345 2 6 0 0.102847 -0.774260 -0.751388 3 6 0 0.102917 0.774378 -0.751268 4 6 0 1.453517 1.142495 -0.181928 5 8 0 2.205071 -0.000106 0.108214 6 1 0 0.026399 -1.181880 -1.793159 7 1 0 0.027013 1.182154 -1.793035 8 8 0 2.002208 2.209223 0.039257 9 8 0 2.001613 -2.209430 0.039906 10 6 0 -0.993737 -0.671654 1.457760 11 6 0 -1.073796 -1.289656 0.090384 12 6 0 -1.074009 1.289771 0.089953 13 6 0 -0.994019 0.672321 1.457543 14 1 0 -1.064852 2.407188 0.128390 15 1 0 -0.947680 1.315890 2.340610 16 1 0 -0.947182 -1.314895 2.341056 17 1 0 -1.064431 -2.407060 0.129192 18 6 0 -2.354030 -0.763401 -0.577676 19 1 0 -3.241841 -1.151401 -0.017273 20 1 0 -2.416474 -1.154050 -1.624702 21 6 0 -2.354155 0.763001 -0.577948 22 1 0 -3.241981 1.150981 -0.017544 23 1 0 -2.416830 1.153321 -1.625077 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3073720 0.8808339 0.6588418 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.0968400606 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.160170349998 A.U. after 10 cycles Convg = 0.6961D-08 -V/T = 0.9966 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000122000 -0.000015209 0.000232832 2 6 0.000067540 -0.000003645 -0.000060612 3 6 -0.000000958 -0.000018494 0.000089196 4 6 0.000090627 0.000025404 -0.000285778 5 8 -0.000013837 -0.000008925 -0.000008466 6 1 -0.000011094 0.000008611 -0.000018280 7 1 0.000031151 -0.000002290 0.000004253 8 8 -0.000037716 -0.000000768 0.000100693 9 8 0.000032736 0.000006624 -0.000082691 10 6 -0.000034356 0.000044877 -0.000024529 11 6 0.000017846 0.000045160 -0.000006795 12 6 -0.000078813 -0.000033411 -0.000014783 13 6 0.000002212 -0.000068642 -0.000000919 14 1 -0.000020446 0.000006933 0.000002981 15 1 -0.000006256 -0.000012474 -0.000013110 16 1 -0.000002822 0.000010020 -0.000014909 17 1 -0.000010853 -0.000001630 0.000008925 18 6 0.000033479 0.000015193 0.000035039 19 1 0.000015469 0.000011481 -0.000005099 20 1 -0.000005059 0.000000907 0.000009859 21 6 0.000035760 0.000001869 0.000049561 22 1 0.000011537 -0.000007774 -0.000009413 23 1 0.000005854 -0.000003818 0.000012044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000285778 RMS 0.000057096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000082404 RMS 0.000020373 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 DE= 8.02D-08 DEPred=-7.60D-07 R=-1.06D-01 Trust test=-1.06D-01 RLast= 1.08D-02 DXMaxT set to 3.72D-01 ITU= -1 1 1 0 1 1 1 0 Eigenvalues --- 0.00544 0.00730 0.00791 0.01083 0.01378 Eigenvalues --- 0.01748 0.01887 0.02110 0.02166 0.02717 Eigenvalues --- 0.03424 0.03910 0.04111 0.04485 0.04618 Eigenvalues --- 0.04699 0.04927 0.05111 0.05191 0.05314 Eigenvalues --- 0.05599 0.06421 0.07735 0.07920 0.07932 Eigenvalues --- 0.08058 0.08265 0.08698 0.09356 0.10840 Eigenvalues --- 0.12148 0.15660 0.15998 0.16467 0.18885 Eigenvalues --- 0.21330 0.24583 0.24674 0.25113 0.25354 Eigenvalues --- 0.28195 0.28344 0.29993 0.30328 0.30692 Eigenvalues --- 0.31099 0.31418 0.31469 0.31526 0.31845 Eigenvalues --- 0.32077 0.32381 0.32485 0.33705 0.34164 Eigenvalues --- 0.34213 0.34907 0.41790 0.44272 0.45167 Eigenvalues --- 0.61959 0.95355 0.95688 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.16631352D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.48098 0.55463 -0.01933 -0.01247 -0.00381 Iteration 1 RMS(Cart)= 0.00030692 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85577 -0.00003 -0.00003 -0.00002 -0.00004 2.85573 R2 2.64195 0.00000 -0.00001 0.00001 0.00000 2.64195 R3 2.30507 -0.00001 -0.00001 0.00000 0.00000 2.30507 R4 2.92650 -0.00001 0.00007 -0.00010 -0.00003 2.92648 R5 2.11893 0.00001 0.00002 0.00001 0.00003 2.11895 R6 2.90226 -0.00001 0.00009 -0.00018 -0.00009 2.90217 R7 2.85579 -0.00002 -0.00005 0.00000 -0.00005 2.85574 R8 2.11896 -0.00001 -0.00001 0.00000 0.00000 2.11896 R9 2.90209 0.00005 0.00023 -0.00019 0.00003 2.90212 R10 2.64194 0.00001 -0.00002 0.00002 0.00000 2.64194 R11 2.30507 0.00000 0.00000 0.00000 0.00000 2.30507 R12 2.83966 -0.00005 -0.00008 0.00000 -0.00007 2.83958 R13 2.53974 -0.00007 -0.00010 0.00003 -0.00007 2.53968 R14 2.06676 -0.00002 -0.00006 0.00005 -0.00002 2.06674 R15 2.11293 0.00000 -0.00002 0.00003 0.00001 2.11294 R16 2.90443 -0.00005 0.00000 -0.00010 -0.00010 2.90434 R17 2.83959 -0.00001 -0.00001 0.00000 -0.00001 2.83958 R18 2.11293 0.00001 -0.00002 0.00003 0.00001 2.11294 R19 2.90450 -0.00008 -0.00005 -0.00010 -0.00016 2.90434 R20 2.06676 -0.00002 -0.00007 0.00005 -0.00002 2.06674 R21 2.11515 -0.00002 0.00000 -0.00004 -0.00004 2.11511 R22 2.11512 -0.00001 -0.00007 0.00005 -0.00001 2.11511 R23 2.88448 -0.00004 -0.00005 -0.00004 -0.00009 2.88439 R24 2.11516 -0.00002 -0.00001 -0.00002 -0.00003 2.11512 R25 2.11511 -0.00001 -0.00007 0.00006 -0.00001 2.11509 A1 1.93857 -0.00001 -0.00005 0.00004 -0.00001 1.93856 A2 2.32321 0.00001 -0.00007 0.00008 0.00001 2.32322 A3 2.02118 0.00000 0.00008 -0.00012 -0.00004 2.02114 A4 1.81696 0.00001 0.00000 0.00000 0.00000 1.81696 A5 1.89819 0.00002 0.00004 0.00009 0.00014 1.89833 A6 1.97919 -0.00003 -0.00019 0.00008 -0.00011 1.97908 A7 1.94293 -0.00001 0.00004 -0.00014 -0.00010 1.94283 A8 1.91302 0.00000 -0.00001 -0.00001 -0.00001 1.91300 A9 1.91240 0.00000 0.00011 -0.00003 0.00007 1.91248 A10 1.81693 0.00001 0.00002 0.00000 0.00002 1.81695 A11 1.94291 0.00001 0.00009 -0.00017 -0.00008 1.94283 A12 1.91305 -0.00003 -0.00002 0.00000 -0.00003 1.91302 A13 1.89857 -0.00003 -0.00027 0.00004 -0.00023 1.89833 A14 1.97882 0.00003 0.00013 0.00013 0.00026 1.97908 A15 1.91239 0.00002 0.00005 0.00000 0.00005 1.91245 A16 1.93857 -0.00002 -0.00004 0.00003 -0.00001 1.93856 A17 2.32314 0.00001 -0.00003 0.00010 0.00006 2.32320 A18 2.02115 0.00000 0.00012 -0.00012 0.00001 2.02115 A19 1.91323 0.00001 0.00009 -0.00008 0.00000 1.91324 A20 1.99447 0.00001 0.00003 -0.00005 -0.00003 1.99444 A21 2.08897 0.00000 0.00002 -0.00003 -0.00001 2.08896 A22 2.19973 0.00000 -0.00005 0.00009 0.00004 2.19977 A23 1.89643 0.00002 -0.00002 0.00003 0.00001 1.89645 A24 1.92621 0.00000 0.00011 -0.00005 0.00007 1.92628 A25 1.85983 0.00001 0.00000 0.00018 0.00018 1.86001 A26 1.95948 0.00000 -0.00008 0.00003 -0.00006 1.95943 A27 1.87453 -0.00002 -0.00003 -0.00011 -0.00014 1.87439 A28 1.94362 0.00000 0.00001 -0.00007 -0.00005 1.94356 A29 1.89636 0.00000 0.00009 0.00004 0.00013 1.89648 A30 1.92618 0.00000 0.00012 -0.00003 0.00009 1.92626 A31 1.86006 0.00002 -0.00018 0.00015 -0.00002 1.86003 A32 1.95944 0.00001 -0.00002 0.00001 0.00000 1.95943 A33 1.87444 -0.00002 -0.00001 -0.00009 -0.00010 1.87434 A34 1.94365 -0.00001 -0.00001 -0.00007 -0.00009 1.94356 A35 1.99442 0.00000 0.00006 -0.00005 0.00001 1.99443 A36 2.19976 0.00000 -0.00009 0.00010 0.00001 2.19977 A37 2.08899 0.00000 0.00002 -0.00005 -0.00002 2.08897 A38 1.90116 0.00000 -0.00004 0.00000 -0.00005 1.90111 A39 1.91089 0.00000 0.00000 0.00003 0.00003 1.91092 A40 1.92042 0.00001 0.00005 -0.00003 0.00003 1.92045 A41 1.87876 0.00000 0.00003 -0.00002 0.00001 1.87877 A42 1.92482 -0.00001 -0.00005 -0.00001 -0.00006 1.92476 A43 1.92714 0.00000 0.00001 0.00003 0.00004 1.92718 A44 1.92046 0.00000 0.00001 -0.00002 -0.00002 1.92044 A45 1.90105 0.00000 -0.00002 0.00005 0.00003 1.90108 A46 1.91098 0.00000 -0.00003 -0.00001 -0.00004 1.91095 A47 1.92475 0.00000 0.00000 0.00000 0.00001 1.92475 A48 1.92719 0.00000 0.00000 -0.00001 -0.00001 1.92719 A49 1.87875 0.00000 0.00004 -0.00002 0.00002 1.87877 D1 -0.01720 -0.00004 -0.00058 -0.00040 -0.00097 -0.01817 D2 2.05570 -0.00004 -0.00051 -0.00052 -0.00103 2.05467 D3 -2.09520 -0.00004 -0.00047 -0.00043 -0.00090 -2.09610 D4 -3.13438 0.00004 0.00161 -0.00029 0.00133 -3.13305 D5 -1.06149 0.00004 0.00168 -0.00040 0.00128 -1.06021 D6 1.07080 0.00004 0.00172 -0.00032 0.00140 1.07220 D7 0.02996 0.00002 -0.00010 0.00063 0.00052 0.03048 D8 -3.13143 -0.00004 -0.00188 0.00054 -0.00134 -3.13277 D9 -0.00091 0.00005 0.00097 0.00004 0.00100 0.00009 D10 2.04156 0.00001 0.00070 0.00000 0.00070 2.04226 D11 -2.12304 0.00002 0.00081 -0.00011 0.00070 -2.12235 D12 -2.04296 0.00002 0.00090 -0.00001 0.00089 -2.04207 D13 -0.00049 -0.00001 0.00063 -0.00004 0.00059 0.00010 D14 2.11809 -0.00001 0.00074 -0.00015 0.00058 2.11868 D15 2.12164 0.00002 0.00074 0.00013 0.00087 2.12252 D16 -2.11907 -0.00001 0.00048 0.00009 0.00057 -2.11850 D17 -0.00049 -0.00001 0.00058 -0.00002 0.00056 0.00008 D18 1.07132 0.00001 -0.00047 0.00001 -0.00046 1.07086 D19 -1.08422 0.00000 -0.00043 -0.00001 -0.00044 -1.08467 D20 3.08633 -0.00001 -0.00051 -0.00001 -0.00053 3.08580 D21 -0.95064 0.00001 -0.00035 -0.00003 -0.00039 -0.95102 D22 -3.10618 0.00000 -0.00031 -0.00006 -0.00037 -3.10655 D23 1.06437 -0.00001 -0.00039 -0.00006 -0.00045 1.06392 D24 -3.08750 0.00001 -0.00047 0.00017 -0.00030 -3.08780 D25 1.04014 0.00001 -0.00043 0.00014 -0.00028 1.03986 D26 -1.07249 0.00000 -0.00051 0.00014 -0.00037 -1.07286 D27 0.01879 -0.00004 -0.00111 0.00033 -0.00077 0.01801 D28 3.13107 0.00005 0.00111 0.00087 0.00198 3.13305 D29 -2.05425 -0.00003 -0.00109 0.00051 -0.00058 -2.05483 D30 1.05803 0.00005 0.00113 0.00104 0.00217 1.06020 D31 2.09662 -0.00005 -0.00105 0.00040 -0.00065 2.09597 D32 -1.07428 0.00003 0.00117 0.00093 0.00210 -1.07218 D33 0.95136 -0.00001 -0.00050 0.00006 -0.00044 0.95092 D34 3.10677 0.00000 -0.00038 0.00008 -0.00030 3.10647 D35 -1.06362 0.00001 -0.00044 0.00007 -0.00037 -1.06399 D36 -1.07037 -0.00002 -0.00059 -0.00002 -0.00061 -1.07098 D37 1.08504 0.00000 -0.00047 0.00000 -0.00047 1.08457 D38 -3.08535 0.00000 -0.00053 -0.00001 -0.00054 -3.08589 D39 3.08821 -0.00001 -0.00037 -0.00015 -0.00052 3.08769 D40 -1.03956 0.00001 -0.00025 -0.00013 -0.00039 -1.03995 D41 1.07323 0.00001 -0.00031 -0.00014 -0.00046 1.07278 D42 -0.03060 0.00001 0.00079 -0.00060 0.00018 -0.03042 D43 3.13476 -0.00006 -0.00101 -0.00104 -0.00205 3.13271 D44 0.99947 0.00000 -0.00012 0.00003 -0.00009 0.99939 D45 3.13497 0.00001 -0.00004 0.00001 -0.00003 3.13494 D46 -1.00598 -0.00001 -0.00010 -0.00013 -0.00023 -1.00621 D47 -2.14776 0.00000 -0.00033 0.00041 0.00008 -2.14768 D48 -0.01227 0.00001 -0.00025 0.00039 0.00014 -0.01213 D49 2.12997 -0.00001 -0.00031 0.00024 -0.00006 2.12991 D50 -0.00024 0.00001 0.00028 -0.00003 0.00025 0.00001 D51 3.13559 0.00000 -0.00035 0.00046 0.00011 3.13570 D52 -3.13577 0.00001 0.00050 -0.00043 0.00007 -3.13570 D53 0.00006 0.00000 -0.00012 0.00006 -0.00007 0.00000 D54 3.10236 0.00000 -0.00009 0.00016 0.00007 3.10244 D55 1.05215 0.00000 -0.00009 0.00017 0.00007 1.05223 D56 -1.06888 -0.00001 -0.00014 0.00013 -0.00001 -1.06889 D57 -1.15112 0.00001 -0.00012 0.00023 0.00011 -1.15101 D58 3.08186 0.00001 -0.00013 0.00024 0.00011 3.08197 D59 0.96083 0.00001 -0.00018 0.00020 0.00002 0.96085 D60 1.00089 0.00000 -0.00023 0.00014 -0.00009 1.00080 D61 -1.04932 0.00000 -0.00024 0.00015 -0.00009 -1.04941 D62 3.11284 -0.00001 -0.00029 0.00011 -0.00017 3.11266 D63 -0.99934 -0.00001 -0.00004 0.00000 -0.00004 -0.99938 D64 2.14761 0.00000 0.00055 -0.00046 0.00009 2.14770 D65 -3.13471 -0.00001 -0.00024 0.00001 -0.00024 -3.13494 D66 0.01225 -0.00001 0.00034 -0.00045 -0.00011 0.01214 D67 1.00630 0.00001 -0.00020 0.00015 -0.00006 1.00624 D68 -2.12993 0.00001 0.00038 -0.00031 0.00007 -2.12986 D69 1.06879 0.00000 -0.00004 -0.00002 -0.00006 1.06872 D70 -3.10258 0.00000 -0.00005 0.00000 -0.00005 -3.10263 D71 -1.05239 0.00000 -0.00003 0.00001 -0.00002 -1.05242 D72 -0.96090 0.00000 -0.00005 -0.00010 -0.00015 -0.96105 D73 1.15092 0.00000 -0.00006 -0.00008 -0.00014 1.15078 D74 -3.08208 0.00000 -0.00004 -0.00007 -0.00011 -3.08219 D75 -3.11280 0.00001 -0.00001 -0.00001 -0.00002 -3.11283 D76 -1.00099 0.00001 -0.00002 0.00001 -0.00001 -1.00100 D77 1.04920 0.00001 0.00000 0.00002 0.00002 1.04922 D78 -0.00002 0.00000 0.00022 -0.00007 0.00015 0.00013 D79 -2.09756 0.00000 0.00024 -0.00013 0.00012 -2.09744 D80 2.11147 0.00000 0.00019 -0.00010 0.00009 2.11155 D81 2.09768 0.00000 0.00017 -0.00010 0.00007 2.09774 D82 0.00014 0.00000 0.00019 -0.00015 0.00004 0.00017 D83 -2.07403 0.00000 0.00014 -0.00013 0.00001 -2.07402 D84 -2.11132 0.00000 0.00018 -0.00012 0.00006 -2.11126 D85 2.07432 0.00000 0.00020 -0.00017 0.00003 2.07436 D86 0.00016 0.00000 0.00015 -0.00015 0.00000 0.00016 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001925 0.001800 NO RMS Displacement 0.000307 0.001200 YES Predicted change in Energy=-5.028254D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.455205 -1.142191 -0.200163 2 6 0 0.101727 -0.771677 -0.760968 3 6 0 0.101808 0.776935 -0.754914 4 6 0 1.455380 1.142907 -0.191352 5 8 0 2.208079 -0.000803 0.091356 6 1 0 0.020675 -1.175202 -1.804001 7 1 0 0.020697 1.188613 -1.794752 8 8 0 2.004609 2.208769 0.032648 9 8 0 2.004310 -2.209822 0.015553 10 6 0 -0.984726 -0.677958 1.453510 11 6 0 -1.071146 -1.290274 0.084009 12 6 0 -1.070921 1.289055 0.094162 13 6 0 -0.984602 0.665971 1.458802 14 1 0 -1.061484 2.406308 0.137165 15 1 0 -0.933982 1.305909 2.344259 16 1 0 -0.934221 -1.324855 2.333902 17 1 0 -1.061911 -2.407833 0.118225 18 6 0 -2.354396 -0.761064 -0.575761 19 1 0 -3.239560 -1.151232 -0.012720 20 1 0 -2.421927 -1.147369 -1.624076 21 6 0 -2.354316 0.765279 -0.569656 22 1 0 -3.239350 1.151016 -0.003353 23 1 0 -2.421979 1.159970 -1.614827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511187 0.000000 3 C 2.412981 1.548624 0.000000 4 C 2.285115 2.412980 1.511190 0.000000 5 O 1.398059 2.399463 2.399464 1.398053 0.000000 6 H 2.152037 1.121303 2.217658 3.167436 3.123512 7 H 3.167519 2.217659 1.121303 2.152045 3.123580 8 O 3.403671 3.624065 2.508198 1.219791 2.219698 9 O 1.219790 2.508200 3.624066 3.403664 2.219692 10 C 2.983858 2.468416 2.859092 3.460525 3.536666 11 C 2.546593 1.535760 2.520509 3.518456 3.523650 12 C 3.518366 2.520510 1.535738 2.546581 3.523576 13 C 3.460386 2.859077 2.468428 2.983955 3.536624 14 H 4.363412 3.501327 2.191782 2.835262 4.060336 15 H 4.263272 3.877046 3.310219 3.487827 4.081129 16 H 3.487723 3.310199 3.877069 4.263444 4.081198 17 H 2.835330 2.191812 3.501337 4.363525 4.060462 18 C 3.846997 2.463119 2.903528 4.276361 4.673245 19 H 4.698514 3.445016 3.928539 5.228522 5.568760 20 H 4.130340 2.693498 3.290536 4.725629 5.068952 21 C 4.276379 2.903615 2.463128 3.847012 4.673250 22 H 5.228421 3.928553 3.445013 4.698500 5.568675 23 H 4.725862 3.290809 2.693634 4.130434 5.069111 6 7 8 9 10 6 H 0.000000 7 H 2.363834 0.000000 8 O 4.331344 2.883750 0.000000 9 O 2.883752 4.331430 4.418625 0.000000 10 C 3.445208 3.878939 4.391829 3.653583 0.000000 11 C 2.184009 3.296475 4.658993 3.210714 1.502643 12 C 3.296539 2.183968 3.210692 4.658903 2.392571 13 C 3.878967 3.445199 3.653700 4.391668 1.343939 14 H 4.215022 2.527093 3.074227 5.542792 3.354303 15 H 4.927001 4.249303 3.846299 5.139727 2.175255 16 H 4.249290 4.926985 5.139941 3.846151 1.093672 17 H 2.527118 4.214967 5.542913 3.074323 2.186644 18 C 2.705743 3.305790 5.309519 4.631076 2.449662 19 H 3.719999 4.390875 6.228400 5.349728 2.730951 20 H 2.449378 3.384133 5.796776 4.838261 3.428911 21 C 3.306003 2.705690 4.631054 5.309550 2.837588 22 H 4.391058 3.720004 5.349696 6.228288 3.248219 23 H 3.384579 2.449461 4.838268 5.797040 3.854655 11 12 13 14 15 11 C 0.000000 12 C 2.579350 0.000000 13 C 2.392581 1.502640 0.000000 14 H 3.696977 1.118120 2.186644 0.000000 15 H 3.444954 2.254323 1.093671 2.469494 0.000000 16 H 2.254321 3.444946 2.175253 4.331678 2.630784 17 H 1.118121 3.696978 3.354310 4.814178 4.331682 18 C 1.536909 2.509799 2.837642 3.494586 3.849216 19 H 2.175019 3.266407 3.248452 4.174035 4.112004 20 H 2.182334 3.273182 3.854639 4.193017 4.896961 21 C 2.509801 1.536912 2.449616 2.205445 3.286416 22 H 3.266288 2.175005 2.730761 2.517658 3.293933 23 H 3.273299 2.182352 3.428889 2.544362 4.231996 16 17 18 19 20 16 H 0.000000 17 H 2.469488 0.000000 18 C 3.286471 2.205443 0.000000 19 H 3.294141 2.517607 1.119268 0.000000 20 H 4.232063 2.544410 1.119266 1.806932 0.000000 21 C 3.849153 3.494586 1.526355 2.183311 2.185084 22 H 4.111730 4.173899 2.183311 2.302267 2.928737 23 H 4.896962 4.193146 2.185085 2.928623 2.307357 21 22 23 21 C 0.000000 22 H 1.119275 0.000000 23 H 1.119260 1.806938 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.453739 -1.142564 -0.182646 2 6 0 0.102944 -0.774297 -0.751344 3 6 0 0.102943 0.774327 -0.751292 4 6 0 1.453794 1.142551 -0.182690 5 8 0 2.205173 -0.000015 0.108041 6 1 0 0.026891 -1.181866 -1.793180 7 1 0 0.026788 1.181968 -1.793093 8 8 0 2.001910 2.209302 0.039799 9 8 0 2.001844 -2.209322 0.039828 10 6 0 -0.994082 -0.672054 1.457538 11 6 0 -1.073936 -1.289678 0.090022 12 6 0 -1.073847 1.289672 0.090180 13 6 0 -0.994029 0.671885 1.457622 14 1 0 -1.064654 2.407083 0.128897 15 1 0 -0.947663 1.315252 2.340823 16 1 0 -0.947763 -1.315532 2.340661 17 1 0 -1.064827 -2.407095 0.128614 18 6 0 -2.354036 -0.763096 -0.577918 19 1 0 -3.241867 -1.151125 -0.017605 20 1 0 -2.416544 -1.153464 -1.625038 21 6 0 -2.354038 0.763259 -0.577728 22 1 0 -3.241781 1.151142 -0.017160 23 1 0 -2.416719 1.153893 -1.624732 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3074157 0.8808300 0.6588408 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.0990787737 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.160170839757 A.U. after 10 cycles Convg = 0.2681D-08 -V/T = 0.9966 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008077 -0.000021028 -0.000006200 2 6 0.000018448 -0.000003211 0.000001574 3 6 0.000030712 -0.000000923 -0.000011057 4 6 -0.000016547 0.000024765 0.000008879 5 8 -0.000006291 -0.000000760 -0.000009293 6 1 0.000002129 -0.000002641 -0.000002233 7 1 0.000003652 0.000001716 -0.000004089 8 8 0.000002595 0.000001485 -0.000003073 9 8 0.000000837 -0.000004431 0.000002177 10 6 0.000005615 0.000014621 0.000012638 11 6 -0.000007902 -0.000001933 -0.000003702 12 6 -0.000020028 0.000007664 0.000002097 13 6 0.000009256 -0.000017475 0.000013934 14 1 -0.000004178 0.000006873 0.000003079 15 1 -0.000005350 -0.000007723 -0.000006270 16 1 -0.000005572 0.000007866 -0.000006336 17 1 -0.000003212 -0.000005230 0.000002191 18 6 0.000007801 -0.000007936 0.000001188 19 1 -0.000002203 0.000000184 -0.000000768 20 1 -0.000003949 0.000000767 0.000004013 21 6 0.000005357 0.000008398 0.000003663 22 1 -0.000000226 -0.000001113 -0.000004184 23 1 -0.000002868 0.000000065 0.000001772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030712 RMS 0.000008820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000023670 RMS 0.000004866 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 DE= -4.90D-07 DEPred=-5.03D-07 R= 9.74D-01 Trust test= 9.74D-01 RLast= 6.16D-03 DXMaxT set to 3.72D-01 ITU= 0 -1 1 1 0 1 1 1 0 Eigenvalues --- 0.00538 0.00729 0.00765 0.01049 0.01460 Eigenvalues --- 0.01783 0.01891 0.02108 0.02170 0.02723 Eigenvalues --- 0.03448 0.03918 0.04331 0.04499 0.04648 Eigenvalues --- 0.04707 0.04934 0.05119 0.05198 0.05318 Eigenvalues --- 0.05612 0.06423 0.07759 0.07921 0.07932 Eigenvalues --- 0.08078 0.08290 0.08750 0.09370 0.10841 Eigenvalues --- 0.12218 0.15677 0.15998 0.16467 0.18881 Eigenvalues --- 0.21353 0.24588 0.24704 0.25176 0.25547 Eigenvalues --- 0.28274 0.28396 0.30194 0.30345 0.30712 Eigenvalues --- 0.31083 0.31437 0.31474 0.31528 0.31833 Eigenvalues --- 0.32161 0.32372 0.32478 0.33720 0.34176 Eigenvalues --- 0.34250 0.35829 0.41732 0.44275 0.46072 Eigenvalues --- 0.62333 0.95357 0.95739 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.85191 0.06687 0.07708 0.00494 -0.00079 Iteration 1 RMS(Cart)= 0.00005037 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85573 -0.00001 0.00000 -0.00003 -0.00003 2.85570 R2 2.64195 0.00001 0.00000 0.00003 0.00002 2.64197 R3 2.30507 0.00000 0.00000 0.00001 0.00000 2.30507 R4 2.92648 0.00002 0.00001 0.00004 0.00005 2.92653 R5 2.11895 0.00000 0.00000 0.00001 0.00001 2.11897 R6 2.90217 0.00001 0.00001 -0.00001 0.00000 2.90216 R7 2.85574 -0.00001 0.00000 -0.00004 -0.00004 2.85570 R8 2.11896 0.00000 0.00000 0.00001 0.00001 2.11896 R9 2.90212 0.00002 0.00005 0.00003 0.00008 2.90220 R10 2.64194 0.00001 -0.00001 0.00003 0.00003 2.64197 R11 2.30507 0.00000 0.00000 0.00000 0.00000 2.30507 R12 2.83958 0.00001 0.00000 0.00002 0.00001 2.83960 R13 2.53968 -0.00002 -0.00001 -0.00002 -0.00003 2.53965 R14 2.06674 -0.00001 -0.00001 -0.00001 -0.00002 2.06672 R15 2.11294 0.00001 0.00000 0.00002 0.00001 2.11296 R16 2.90434 0.00000 0.00001 -0.00002 -0.00001 2.90433 R17 2.83958 0.00001 0.00000 0.00003 0.00002 2.83960 R18 2.11294 0.00001 0.00000 0.00002 0.00001 2.11295 R19 2.90434 0.00000 0.00001 -0.00002 -0.00002 2.90433 R20 2.06674 -0.00001 -0.00001 -0.00001 -0.00002 2.06671 R21 2.11511 0.00000 0.00000 0.00000 0.00000 2.11511 R22 2.11511 0.00000 -0.00001 0.00000 -0.00001 2.11510 R23 2.88439 0.00001 0.00000 0.00002 0.00001 2.88441 R24 2.11512 0.00000 0.00000 -0.00001 -0.00001 2.11512 R25 2.11509 0.00000 -0.00001 0.00001 0.00000 2.11509 A1 1.93856 -0.00001 -0.00001 -0.00005 -0.00005 1.93851 A2 2.32322 0.00001 -0.00001 0.00004 0.00002 2.32324 A3 2.02114 0.00001 0.00002 0.00001 0.00003 2.02116 A4 1.81696 0.00001 0.00000 0.00002 0.00002 1.81697 A5 1.89833 0.00000 -0.00003 0.00000 -0.00003 1.89830 A6 1.97908 0.00000 0.00000 0.00000 0.00000 1.97908 A7 1.94283 0.00000 0.00001 -0.00001 0.00000 1.94283 A8 1.91300 0.00000 0.00000 0.00000 0.00000 1.91301 A9 1.91248 0.00000 0.00002 -0.00001 0.00001 1.91248 A10 1.81695 0.00001 0.00000 0.00002 0.00002 1.81697 A11 1.94283 0.00000 0.00002 -0.00001 0.00001 1.94284 A12 1.91302 0.00000 -0.00001 -0.00001 -0.00001 1.91301 A13 1.89833 0.00000 -0.00002 0.00000 -0.00002 1.89831 A14 1.97908 0.00000 -0.00001 0.00000 -0.00001 1.97907 A15 1.91245 0.00000 0.00001 0.00001 0.00002 1.91247 A16 1.93856 -0.00001 0.00000 -0.00005 -0.00005 1.93851 A17 2.32320 0.00001 -0.00002 0.00004 0.00003 2.32323 A18 2.02115 0.00001 0.00002 0.00000 0.00002 2.02117 A19 1.91324 0.00002 0.00001 0.00005 0.00006 1.91330 A20 1.99444 0.00000 0.00001 0.00000 0.00001 1.99445 A21 2.08896 0.00000 0.00001 0.00000 0.00000 2.08897 A22 2.19977 0.00000 -0.00001 0.00000 -0.00001 2.19975 A23 1.89645 0.00000 0.00001 -0.00001 0.00001 1.89645 A24 1.92628 0.00000 0.00002 0.00001 0.00003 1.92631 A25 1.86001 0.00000 -0.00002 0.00003 0.00001 1.86002 A26 1.95943 0.00000 -0.00002 0.00000 -0.00001 1.95942 A27 1.87439 0.00000 0.00000 -0.00002 -0.00003 1.87437 A28 1.94356 0.00000 0.00000 -0.00002 -0.00002 1.94355 A29 1.89648 0.00000 0.00000 -0.00003 -0.00002 1.89646 A30 1.92626 0.00000 0.00002 0.00001 0.00004 1.92630 A31 1.86003 0.00000 -0.00002 0.00001 -0.00001 1.86003 A32 1.95943 0.00000 -0.00001 0.00001 0.00000 1.95943 A33 1.87434 0.00000 0.00000 0.00001 0.00000 1.87434 A34 1.94356 0.00000 0.00000 -0.00001 -0.00001 1.94355 A35 1.99443 0.00000 0.00001 0.00001 0.00002 1.99444 A36 2.19977 0.00000 -0.00002 0.00000 -0.00002 2.19975 A37 2.08897 0.00000 0.00001 -0.00001 0.00000 2.08897 A38 1.90111 0.00000 0.00000 0.00001 0.00000 1.90111 A39 1.91092 0.00000 -0.00001 0.00003 0.00002 1.91094 A40 1.92045 0.00000 0.00000 0.00000 0.00001 1.92046 A41 1.87877 0.00000 0.00001 -0.00003 -0.00002 1.87874 A42 1.92476 0.00000 0.00000 -0.00001 -0.00002 1.92474 A43 1.92718 0.00000 0.00000 0.00000 0.00000 1.92718 A44 1.92044 0.00000 0.00000 0.00000 0.00001 1.92045 A45 1.90108 0.00000 -0.00001 0.00002 0.00001 1.90109 A46 1.91095 0.00000 0.00000 0.00001 0.00002 1.91096 A47 1.92475 0.00000 0.00000 -0.00001 -0.00002 1.92474 A48 1.92719 0.00000 0.00000 0.00000 0.00000 1.92719 A49 1.87877 0.00000 0.00001 -0.00003 -0.00003 1.87875 D1 -0.01817 0.00000 0.00008 -0.00015 -0.00007 -0.01824 D2 2.05467 0.00000 0.00008 -0.00015 -0.00007 2.05460 D3 -2.09610 0.00000 0.00008 -0.00016 -0.00008 -2.09618 D4 -3.13305 0.00000 0.00004 0.00002 0.00005 -3.13300 D5 -1.06021 0.00000 0.00003 0.00002 0.00005 -1.06016 D6 1.07220 0.00000 0.00003 0.00000 0.00004 1.07224 D7 0.03048 0.00000 -0.00012 0.00030 0.00017 0.03066 D8 -3.13277 0.00000 -0.00009 0.00016 0.00008 -3.13269 D9 0.00009 0.00000 -0.00001 -0.00004 -0.00006 0.00003 D10 2.04226 0.00000 -0.00002 -0.00004 -0.00006 2.04219 D11 -2.12235 0.00000 0.00000 -0.00005 -0.00004 -2.12239 D12 -2.04207 0.00000 0.00002 -0.00005 -0.00003 -2.04211 D13 0.00010 0.00000 0.00001 -0.00005 -0.00004 0.00005 D14 2.11868 0.00000 0.00003 -0.00006 -0.00002 2.11865 D15 2.12252 0.00000 -0.00002 -0.00003 -0.00005 2.12247 D16 -2.11850 0.00000 -0.00002 -0.00003 -0.00005 -2.11856 D17 0.00008 0.00000 0.00000 -0.00003 -0.00003 0.00004 D18 1.07086 0.00000 0.00001 0.00004 0.00005 1.07091 D19 -1.08467 0.00000 0.00001 0.00003 0.00004 -1.08463 D20 3.08580 0.00000 0.00001 0.00003 0.00003 3.08583 D21 -0.95102 0.00000 0.00001 0.00001 0.00003 -0.95100 D22 -3.10655 0.00000 0.00001 0.00001 0.00002 -3.10654 D23 1.06392 0.00000 0.00001 0.00000 0.00001 1.06392 D24 -3.08780 0.00000 -0.00001 0.00003 0.00002 -3.08778 D25 1.03986 0.00000 -0.00002 0.00003 0.00001 1.03987 D26 -1.07286 0.00000 -0.00002 0.00002 0.00000 -1.07286 D27 0.01801 0.00000 -0.00006 0.00022 0.00016 0.01818 D28 3.13305 0.00000 -0.00014 0.00005 -0.00009 3.13296 D29 -2.05483 0.00000 -0.00007 0.00023 0.00015 -2.05468 D30 1.06020 0.00000 -0.00015 0.00006 -0.00010 1.06011 D31 2.09597 0.00000 -0.00007 0.00022 0.00015 2.09612 D32 -1.07218 0.00000 -0.00015 0.00005 -0.00010 -1.07228 D33 0.95092 0.00000 -0.00002 0.00003 0.00001 0.95093 D34 3.10647 0.00000 -0.00001 0.00003 0.00002 3.10649 D35 -1.06399 0.00000 0.00000 0.00003 0.00003 -1.06397 D36 -1.07098 0.00000 -0.00001 0.00001 0.00001 -1.07097 D37 1.08457 0.00000 0.00000 0.00001 0.00001 1.08458 D38 -3.08589 0.00000 0.00001 0.00001 0.00002 -3.08587 D39 3.08769 0.00000 0.00001 0.00002 0.00003 3.08772 D40 -1.03995 0.00000 0.00002 0.00001 0.00003 -1.03991 D41 1.07278 0.00000 0.00002 0.00002 0.00004 1.07282 D42 -0.03042 0.00000 0.00011 -0.00033 -0.00021 -0.03063 D43 3.13271 0.00000 0.00018 -0.00019 -0.00001 3.13270 D44 0.99939 0.00000 -0.00001 0.00001 0.00000 0.99939 D45 3.13494 0.00000 0.00002 0.00002 0.00004 3.13498 D46 -1.00621 0.00000 0.00001 -0.00001 0.00000 -1.00621 D47 -2.14768 0.00000 -0.00008 -0.00004 -0.00013 -2.14781 D48 -0.01213 0.00000 -0.00005 -0.00003 -0.00009 -0.01222 D49 2.12991 0.00000 -0.00007 -0.00006 -0.00013 2.12977 D50 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 D51 3.13570 0.00000 -0.00009 -0.00005 -0.00014 3.13557 D52 -3.13570 0.00001 0.00009 0.00006 0.00014 -3.13555 D53 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 D54 3.10244 0.00000 -0.00002 0.00006 0.00004 3.10248 D55 1.05223 0.00000 -0.00002 0.00008 0.00006 1.05228 D56 -1.06889 0.00000 -0.00002 0.00005 0.00003 -1.06886 D57 -1.15101 0.00000 -0.00001 0.00006 0.00005 -1.15096 D58 3.08197 0.00000 -0.00002 0.00008 0.00006 3.08203 D59 0.96085 0.00000 -0.00001 0.00005 0.00003 0.96089 D60 1.00080 0.00000 -0.00004 0.00004 0.00000 1.00080 D61 -1.04941 0.00000 -0.00004 0.00005 0.00001 -1.04939 D62 3.11266 0.00000 -0.00004 0.00003 -0.00001 3.11265 D63 -0.99938 0.00000 0.00001 -0.00002 -0.00001 -0.99938 D64 2.14770 0.00000 0.00010 0.00003 0.00013 2.14783 D65 -3.13494 0.00000 -0.00001 -0.00002 -0.00003 -3.13498 D66 0.01214 0.00000 0.00007 0.00003 0.00010 0.01224 D67 1.00624 0.00000 -0.00001 -0.00001 -0.00002 1.00622 D68 -2.12986 0.00000 0.00008 0.00003 0.00011 -2.12975 D69 1.06872 0.00000 0.00000 0.00003 0.00003 1.06875 D70 -3.10263 0.00000 -0.00001 0.00004 0.00002 -3.10261 D71 -1.05242 0.00000 -0.00001 0.00002 0.00001 -1.05241 D72 -0.96105 0.00000 0.00000 0.00006 0.00006 -0.96099 D73 1.15078 0.00000 -0.00001 0.00006 0.00005 1.15084 D74 -3.08219 0.00000 0.00000 0.00004 0.00004 -3.08215 D75 -3.11283 0.00000 0.00002 0.00005 0.00007 -3.11276 D76 -1.00100 0.00000 0.00000 0.00005 0.00006 -1.00094 D77 1.04922 0.00000 0.00001 0.00004 0.00004 1.04926 D78 0.00013 0.00000 0.00001 -0.00007 -0.00006 0.00007 D79 -2.09744 0.00000 0.00002 -0.00009 -0.00007 -2.09751 D80 2.11155 0.00000 0.00002 -0.00005 -0.00003 2.11152 D81 2.09774 0.00000 0.00001 -0.00007 -0.00006 2.09768 D82 0.00017 0.00000 0.00002 -0.00009 -0.00007 0.00011 D83 -2.07402 0.00000 0.00002 -0.00005 -0.00003 -2.07405 D84 -2.11126 0.00000 0.00001 -0.00011 -0.00009 -2.11135 D85 2.07436 0.00000 0.00003 -0.00013 -0.00010 2.07425 D86 0.00016 0.00000 0.00002 -0.00009 -0.00007 0.00010 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000261 0.001800 YES RMS Displacement 0.000050 0.001200 YES Predicted change in Energy=-9.160003D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5112 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3981 -DE/DX = 0.0 ! ! R3 R(1,9) 1.2198 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5486 -DE/DX = 0.0 ! ! R5 R(2,6) 1.1213 -DE/DX = 0.0 ! ! R6 R(2,11) 1.5358 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5112 -DE/DX = 0.0 ! ! R8 R(3,7) 1.1213 -DE/DX = 0.0 ! ! R9 R(3,12) 1.5357 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3981 -DE/DX = 0.0 ! ! R11 R(4,8) 1.2198 -DE/DX = 0.0 ! ! R12 R(10,11) 1.5026 -DE/DX = 0.0 ! ! R13 R(10,13) 1.3439 -DE/DX = 0.0 ! ! R14 R(10,16) 1.0937 -DE/DX = 0.0 ! ! R15 R(11,17) 1.1181 -DE/DX = 0.0 ! ! R16 R(11,18) 1.5369 -DE/DX = 0.0 ! ! R17 R(12,13) 1.5026 -DE/DX = 0.0 ! ! R18 R(12,14) 1.1181 -DE/DX = 0.0 ! ! R19 R(12,21) 1.5369 -DE/DX = 0.0 ! ! R20 R(13,15) 1.0937 -DE/DX = 0.0 ! ! R21 R(18,19) 1.1193 -DE/DX = 0.0 ! ! R22 R(18,20) 1.1193 -DE/DX = 0.0 ! ! R23 R(18,21) 1.5264 -DE/DX = 0.0 ! ! R24 R(21,22) 1.1193 -DE/DX = 0.0 ! ! R25 R(21,23) 1.1193 -DE/DX = 0.0 ! ! A1 A(2,1,5) 111.0712 -DE/DX = 0.0 ! ! A2 A(2,1,9) 133.1106 -DE/DX = 0.0 ! ! A3 A(5,1,9) 115.8027 -DE/DX = 0.0 ! ! A4 A(1,2,3) 104.1039 -DE/DX = 0.0 ! ! A5 A(1,2,6) 108.7661 -DE/DX = 0.0 ! ! A6 A(1,2,11) 113.3929 -DE/DX = 0.0 ! ! A7 A(3,2,6) 111.3159 -DE/DX = 0.0 ! ! A8 A(3,2,11) 109.6071 -DE/DX = 0.0 ! ! A9 A(6,2,11) 109.5768 -DE/DX = 0.0 ! ! A10 A(2,3,4) 104.1037 -DE/DX = 0.0 ! ! A11 A(2,3,7) 111.316 -DE/DX = 0.0 ! ! A12 A(2,3,12) 109.6083 -DE/DX = 0.0 ! ! A13 A(4,3,7) 108.7664 -DE/DX = 0.0 ! ! A14 A(4,3,12) 113.3932 -DE/DX = 0.0 ! ! A15 A(7,3,12) 109.5751 -DE/DX = 0.0 ! ! A16 A(3,4,5) 111.0714 -DE/DX = 0.0 ! ! A17 A(3,4,8) 133.1098 -DE/DX = 0.0 ! ! A18 A(5,4,8) 115.8035 -DE/DX = 0.0 ! ! A19 A(1,5,4) 109.6204 -DE/DX = 0.0 ! ! A20 A(11,10,13) 114.273 -DE/DX = 0.0 ! ! A21 A(11,10,16) 119.6888 -DE/DX = 0.0 ! ! A22 A(13,10,16) 126.0374 -DE/DX = 0.0 ! ! A23 A(2,11,10) 108.6584 -DE/DX = 0.0 ! ! A24 A(2,11,17) 110.3675 -DE/DX = 0.0 ! ! A25 A(2,11,18) 106.5705 -DE/DX = 0.0 ! ! A26 A(10,11,17) 112.267 -DE/DX = 0.0 ! ! A27 A(10,11,18) 107.3947 -DE/DX = 0.0 ! ! A28 A(17,11,18) 111.358 -DE/DX = 0.0 ! ! A29 A(3,12,13) 108.6605 -DE/DX = 0.0 ! ! A30 A(3,12,14) 110.3668 -DE/DX = 0.0 ! ! A31 A(3,12,21) 106.5721 -DE/DX = 0.0 ! ! A32 A(13,12,14) 112.2671 -DE/DX = 0.0 ! ! A33 A(13,12,21) 107.3918 -DE/DX = 0.0 ! ! A34 A(14,12,21) 111.3579 -DE/DX = 0.0 ! ! A35 A(10,13,12) 114.2724 -DE/DX = 0.0 ! ! A36 A(10,13,15) 126.0376 -DE/DX = 0.0 ! ! A37 A(12,13,15) 119.6892 -DE/DX = 0.0 ! ! A38 A(11,18,19) 108.9254 -DE/DX = 0.0 ! ! A39 A(11,18,20) 109.4877 -DE/DX = 0.0 ! ! A40 A(11,18,21) 110.0336 -DE/DX = 0.0 ! ! A41 A(19,18,20) 107.6455 -DE/DX = 0.0 ! ! A42 A(19,18,21) 110.2806 -DE/DX = 0.0 ! ! A43 A(20,18,21) 110.4193 -DE/DX = 0.0 ! ! A44 A(12,21,18) 110.0333 -DE/DX = 0.0 ! ! A45 A(12,21,22) 108.9237 -DE/DX = 0.0 ! ! A46 A(12,21,23) 109.4892 -DE/DX = 0.0 ! ! A47 A(18,21,22) 110.2802 -DE/DX = 0.0 ! ! A48 A(18,21,23) 110.4197 -DE/DX = 0.0 ! ! A49 A(22,21,23) 107.6458 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -1.0411 -DE/DX = 0.0 ! ! D2 D(5,1,2,6) 117.724 -DE/DX = 0.0 ! ! D3 D(5,1,2,11) -120.0978 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) -179.5106 -DE/DX = 0.0 ! ! D5 D(9,1,2,6) -60.7455 -DE/DX = 0.0 ! ! D6 D(9,1,2,11) 61.4327 -DE/DX = 0.0 ! ! D7 D(2,1,5,4) 1.7465 -DE/DX = 0.0 ! ! D8 D(9,1,5,4) -179.4945 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0052 -DE/DX = 0.0 ! ! D10 D(1,2,3,7) 117.0128 -DE/DX = 0.0 ! ! D11 D(1,2,3,12) -121.6016 -DE/DX = 0.0 ! ! D12 D(6,2,3,4) -117.002 -DE/DX = 0.0 ! ! D13 D(6,2,3,7) 0.0056 -DE/DX = 0.0 ! ! D14 D(6,2,3,12) 121.3911 -DE/DX = 0.0 ! ! D15 D(11,2,3,4) 121.6112 -DE/DX = 0.0 ! ! D16 D(11,2,3,7) -121.3812 -DE/DX = 0.0 ! ! D17 D(11,2,3,12) 0.0044 -DE/DX = 0.0 ! ! D18 D(1,2,11,10) 61.3559 -DE/DX = 0.0 ! ! D19 D(1,2,11,17) -62.1469 -DE/DX = 0.0 ! ! D20 D(1,2,11,18) 176.8034 -DE/DX = 0.0 ! ! D21 D(3,2,11,10) -54.4897 -DE/DX = 0.0 ! ! D22 D(3,2,11,17) -177.9924 -DE/DX = 0.0 ! ! D23 D(3,2,11,18) 60.9579 -DE/DX = 0.0 ! ! D24 D(6,2,11,10) -176.9178 -DE/DX = 0.0 ! ! D25 D(6,2,11,17) 59.5794 -DE/DX = 0.0 ! ! D26 D(6,2,11,18) -61.4703 -DE/DX = 0.0 ! ! D27 D(2,3,4,5) 1.0321 -DE/DX = 0.0 ! ! D28 D(2,3,4,8) 179.5104 -DE/DX = 0.0 ! ! D29 D(7,3,4,5) -117.7332 -DE/DX = 0.0 ! ! D30 D(7,3,4,8) 60.7451 -DE/DX = 0.0 ! ! D31 D(12,3,4,5) 120.0902 -DE/DX = 0.0 ! ! D32 D(12,3,4,8) -61.4314 -DE/DX = 0.0 ! ! D33 D(2,3,12,13) 54.4837 -DE/DX = 0.0 ! ! D34 D(2,3,12,14) 177.9875 -DE/DX = 0.0 ! ! D35 D(2,3,12,21) -60.9623 -DE/DX = 0.0 ! ! D36 D(4,3,12,13) -61.3625 -DE/DX = 0.0 ! ! D37 D(4,3,12,14) 62.1413 -DE/DX = 0.0 ! ! D38 D(4,3,12,21) -176.8085 -DE/DX = 0.0 ! ! D39 D(7,3,12,13) 176.9117 -DE/DX = 0.0 ! ! D40 D(7,3,12,14) -59.5845 -DE/DX = 0.0 ! ! D41 D(7,3,12,21) 61.4657 -DE/DX = 0.0 ! ! D42 D(3,4,5,1) -1.7429 -DE/DX = 0.0 ! ! D43 D(8,4,5,1) 179.491 -DE/DX = 0.0 ! ! D44 D(13,10,11,2) 57.2605 -DE/DX = 0.0 ! ! D45 D(13,10,11,17) 179.6188 -DE/DX = 0.0 ! ! D46 D(13,10,11,18) -57.6516 -DE/DX = 0.0 ! ! D47 D(16,10,11,2) -123.0533 -DE/DX = 0.0 ! ! D48 D(16,10,11,17) -0.695 -DE/DX = 0.0 ! ! D49 D(16,10,11,18) 122.0346 -DE/DX = 0.0 ! ! D50 D(11,10,13,12) 0.0006 -DE/DX = 0.0 ! ! D51 D(11,10,13,15) 179.6626 -DE/DX = 0.0 ! ! D52 D(16,10,13,12) -179.6623 -DE/DX = 0.0 ! ! D53 D(16,10,13,15) -0.0002 -DE/DX = 0.0 ! ! D54 D(2,11,18,19) 177.7564 -DE/DX = 0.0 ! ! D55 D(2,11,18,20) 60.2882 -DE/DX = 0.0 ! ! D56 D(2,11,18,21) -61.2428 -DE/DX = 0.0 ! ! D57 D(10,11,18,19) -65.948 -DE/DX = 0.0 ! ! D58 D(10,11,18,20) 176.5837 -DE/DX = 0.0 ! ! D59 D(10,11,18,21) 55.0527 -DE/DX = 0.0 ! ! D60 D(17,11,18,19) 57.3416 -DE/DX = 0.0 ! ! D61 D(17,11,18,20) -60.1266 -DE/DX = 0.0 ! ! D62 D(17,11,18,21) 178.3424 -DE/DX = 0.0 ! ! D63 D(3,12,13,10) -57.2601 -DE/DX = 0.0 ! ! D64 D(3,12,13,15) 123.0544 -DE/DX = 0.0 ! ! D65 D(14,12,13,10) -179.619 -DE/DX = 0.0 ! ! D66 D(14,12,13,15) 0.6956 -DE/DX = 0.0 ! ! D67 D(21,12,13,10) 57.6534 -DE/DX = 0.0 ! ! D68 D(21,12,13,15) -122.0321 -DE/DX = 0.0 ! ! D69 D(3,12,21,18) 61.2334 -DE/DX = 0.0 ! ! D70 D(3,12,21,22) -177.7676 -DE/DX = 0.0 ! ! D71 D(3,12,21,23) -60.299 -DE/DX = 0.0 ! ! D72 D(13,12,21,18) -55.064 -DE/DX = 0.0 ! ! D73 D(13,12,21,22) 65.935 -DE/DX = 0.0 ! ! D74 D(13,12,21,23) -176.5964 -DE/DX = 0.0 ! ! D75 D(14,12,21,18) -178.3518 -DE/DX = 0.0 ! ! D76 D(14,12,21,22) -57.3528 -DE/DX = 0.0 ! ! D77 D(14,12,21,23) 60.1158 -DE/DX = 0.0 ! ! D78 D(11,18,21,12) 0.0074 -DE/DX = 0.0 ! ! D79 D(11,18,21,22) -120.1744 -DE/DX = 0.0 ! ! D80 D(11,18,21,23) 120.9831 -DE/DX = 0.0 ! ! D81 D(19,18,21,12) 120.1918 -DE/DX = 0.0 ! ! D82 D(19,18,21,22) 0.0099 -DE/DX = 0.0 ! ! D83 D(19,18,21,23) -118.8325 -DE/DX = 0.0 ! ! D84 D(20,18,21,12) -120.9663 -DE/DX = 0.0 ! ! D85 D(20,18,21,22) 118.8519 -DE/DX = 0.0 ! ! D86 D(20,18,21,23) 0.0095 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.455205 -1.142191 -0.200163 2 6 0 0.101727 -0.771677 -0.760968 3 6 0 0.101808 0.776935 -0.754914 4 6 0 1.455380 1.142907 -0.191352 5 8 0 2.208079 -0.000803 0.091356 6 1 0 0.020675 -1.175202 -1.804001 7 1 0 0.020697 1.188613 -1.794752 8 8 0 2.004609 2.208769 0.032648 9 8 0 2.004310 -2.209822 0.015553 10 6 0 -0.984726 -0.677958 1.453510 11 6 0 -1.071146 -1.290274 0.084009 12 6 0 -1.070921 1.289055 0.094162 13 6 0 -0.984602 0.665971 1.458802 14 1 0 -1.061484 2.406308 0.137165 15 1 0 -0.933982 1.305909 2.344259 16 1 0 -0.934221 -1.324855 2.333902 17 1 0 -1.061911 -2.407833 0.118225 18 6 0 -2.354396 -0.761064 -0.575761 19 1 0 -3.239560 -1.151232 -0.012720 20 1 0 -2.421927 -1.147369 -1.624076 21 6 0 -2.354316 0.765279 -0.569656 22 1 0 -3.239350 1.151016 -0.003353 23 1 0 -2.421979 1.159970 -1.614827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511187 0.000000 3 C 2.412981 1.548624 0.000000 4 C 2.285115 2.412980 1.511190 0.000000 5 O 1.398059 2.399463 2.399464 1.398053 0.000000 6 H 2.152037 1.121303 2.217658 3.167436 3.123512 7 H 3.167519 2.217659 1.121303 2.152045 3.123580 8 O 3.403671 3.624065 2.508198 1.219791 2.219698 9 O 1.219790 2.508200 3.624066 3.403664 2.219692 10 C 2.983858 2.468416 2.859092 3.460525 3.536666 11 C 2.546593 1.535760 2.520509 3.518456 3.523650 12 C 3.518366 2.520510 1.535738 2.546581 3.523576 13 C 3.460386 2.859077 2.468428 2.983955 3.536624 14 H 4.363412 3.501327 2.191782 2.835262 4.060336 15 H 4.263272 3.877046 3.310219 3.487827 4.081129 16 H 3.487723 3.310199 3.877069 4.263444 4.081198 17 H 2.835330 2.191812 3.501337 4.363525 4.060462 18 C 3.846997 2.463119 2.903528 4.276361 4.673245 19 H 4.698514 3.445016 3.928539 5.228522 5.568760 20 H 4.130340 2.693498 3.290536 4.725629 5.068952 21 C 4.276379 2.903615 2.463128 3.847012 4.673250 22 H 5.228421 3.928553 3.445013 4.698500 5.568675 23 H 4.725862 3.290809 2.693634 4.130434 5.069111 6 7 8 9 10 6 H 0.000000 7 H 2.363834 0.000000 8 O 4.331344 2.883750 0.000000 9 O 2.883752 4.331430 4.418625 0.000000 10 C 3.445208 3.878939 4.391829 3.653583 0.000000 11 C 2.184009 3.296475 4.658993 3.210714 1.502643 12 C 3.296539 2.183968 3.210692 4.658903 2.392571 13 C 3.878967 3.445199 3.653700 4.391668 1.343939 14 H 4.215022 2.527093 3.074227 5.542792 3.354303 15 H 4.927001 4.249303 3.846299 5.139727 2.175255 16 H 4.249290 4.926985 5.139941 3.846151 1.093672 17 H 2.527118 4.214967 5.542913 3.074323 2.186644 18 C 2.705743 3.305790 5.309519 4.631076 2.449662 19 H 3.719999 4.390875 6.228400 5.349728 2.730951 20 H 2.449378 3.384133 5.796776 4.838261 3.428911 21 C 3.306003 2.705690 4.631054 5.309550 2.837588 22 H 4.391058 3.720004 5.349696 6.228288 3.248219 23 H 3.384579 2.449461 4.838268 5.797040 3.854655 11 12 13 14 15 11 C 0.000000 12 C 2.579350 0.000000 13 C 2.392581 1.502640 0.000000 14 H 3.696977 1.118120 2.186644 0.000000 15 H 3.444954 2.254323 1.093671 2.469494 0.000000 16 H 2.254321 3.444946 2.175253 4.331678 2.630784 17 H 1.118121 3.696978 3.354310 4.814178 4.331682 18 C 1.536909 2.509799 2.837642 3.494586 3.849216 19 H 2.175019 3.266407 3.248452 4.174035 4.112004 20 H 2.182334 3.273182 3.854639 4.193017 4.896961 21 C 2.509801 1.536912 2.449616 2.205445 3.286416 22 H 3.266288 2.175005 2.730761 2.517658 3.293933 23 H 3.273299 2.182352 3.428889 2.544362 4.231996 16 17 18 19 20 16 H 0.000000 17 H 2.469488 0.000000 18 C 3.286471 2.205443 0.000000 19 H 3.294141 2.517607 1.119268 0.000000 20 H 4.232063 2.544410 1.119266 1.806932 0.000000 21 C 3.849153 3.494586 1.526355 2.183311 2.185084 22 H 4.111730 4.173899 2.183311 2.302267 2.928737 23 H 4.896962 4.193146 2.185085 2.928623 2.307357 21 22 23 21 C 0.000000 22 H 1.119275 0.000000 23 H 1.119260 1.806938 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.453739 -1.142564 -0.182646 2 6 0 0.102944 -0.774297 -0.751344 3 6 0 0.102943 0.774327 -0.751292 4 6 0 1.453794 1.142551 -0.182690 5 8 0 2.205173 -0.000015 0.108041 6 1 0 0.026891 -1.181866 -1.793180 7 1 0 0.026788 1.181968 -1.793093 8 8 0 2.001910 2.209302 0.039799 9 8 0 2.001844 -2.209322 0.039828 10 6 0 -0.994082 -0.672054 1.457538 11 6 0 -1.073936 -1.289678 0.090022 12 6 0 -1.073847 1.289672 0.090180 13 6 0 -0.994029 0.671885 1.457622 14 1 0 -1.064654 2.407083 0.128897 15 1 0 -0.947663 1.315252 2.340823 16 1 0 -0.947763 -1.315532 2.340661 17 1 0 -1.064827 -2.407095 0.128614 18 6 0 -2.354036 -0.763096 -0.577918 19 1 0 -3.241867 -1.151125 -0.017605 20 1 0 -2.416544 -1.153464 -1.625038 21 6 0 -2.354038 0.763259 -0.577728 22 1 0 -3.241781 1.151142 -0.017160 23 1 0 -2.416719 1.153893 -1.624732 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3074157 0.8808300 0.6588408 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.59078 -1.48409 -1.45152 -1.37192 -1.21485 Alpha occ. eigenvalues -- -1.21127 -1.18015 -0.97680 -0.89920 -0.86080 Alpha occ. eigenvalues -- -0.84862 -0.79906 -0.69272 -0.68467 -0.66531 Alpha occ. eigenvalues -- -0.64924 -0.62799 -0.60256 -0.58587 -0.56477 Alpha occ. eigenvalues -- -0.55563 -0.54857 -0.53322 -0.51258 -0.51240 Alpha occ. eigenvalues -- -0.51031 -0.48049 -0.46136 -0.45791 -0.44362 Alpha occ. eigenvalues -- -0.42681 -0.42467 -0.42097 -0.38708 Alpha virt. eigenvalues -- 0.01077 0.01956 0.03642 0.05673 0.07828 Alpha virt. eigenvalues -- 0.09019 0.09331 0.09996 0.11506 0.11968 Alpha virt. eigenvalues -- 0.12369 0.12457 0.12554 0.12976 0.13514 Alpha virt. eigenvalues -- 0.13809 0.14448 0.14623 0.15557 0.15687 Alpha virt. eigenvalues -- 0.16056 0.16386 0.16518 0.18180 0.18994 Alpha virt. eigenvalues -- 0.19507 0.22193 0.22603 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.692936 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.137595 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.137593 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.692939 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.245459 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859783 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.859785 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.254969 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.254966 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.167234 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.067347 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.067352 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.167231 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.876662 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.849073 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.849074 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.876663 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.155987 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.902577 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.913108 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.155987 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.902577 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.913104 Mulliken atomic charges: 1 1 C 0.307064 2 C -0.137595 3 C -0.137593 4 C 0.307061 5 O -0.245459 6 H 0.140217 7 H 0.140215 8 O -0.254969 9 O -0.254966 10 C -0.167234 11 C -0.067347 12 C -0.067352 13 C -0.167231 14 H 0.123338 15 H 0.150927 16 H 0.150926 17 H 0.123337 18 C -0.155987 19 H 0.097423 20 H 0.086892 21 C -0.155987 22 H 0.097423 23 H 0.086896 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.307064 2 C 0.002622 3 C 0.002622 4 C 0.307061 5 O -0.245459 8 O -0.254969 9 O -0.254966 10 C -0.016308 11 C 0.055991 12 C 0.055986 13 C -0.016304 18 C 0.028328 21 C 0.028331 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2976 Y= 0.0000 Z= -1.7629 Tot= 5.5833 N-N= 4.730990787737D+02 E-N=-8.478826721943D+02 KE=-4.736019154956D+01 1\1\GINC-CX1-7-36-2\FOpt\RAM1\ZDO\C10H10O3\SCAN-USER-1\02-Nov-2012\0\\ # opt=modredundant am1 geom=connectivity\\Title Card Required\\0,1\C,1 .4552051106,-1.1421908395,-0.2001630451\C,0.1017270295,-0.77167701,-0. 7609678831\C,0.1018076748,0.7769352534,-0.7549142944\C,1.4553797967,1. 1429071879,-0.1913515272\O,2.2080789973,-0.0008030883,0.0913555989\H,0 .020674872,-1.1752024166,-1.8040007109\H,0.0206969094,1.1886133899,-1. 7947518286\O,2.0046088977,2.2087693575,0.0326478255\O,2.0043101832,-2. 2098222381,0.0155530522\C,-0.9847258142,-0.6779575531,1.4535100138\C,- 1.0711462945,-1.2902743177,0.0840085656\C,-1.0709213811,1.2890553059,0 .094161905\C,-0.9846016238,0.6659709105,1.458802097\H,-1.0614843161,2. 4063081357,0.137164638\H,-0.9339818456,1.3059085839,2.3442588804\H,-0. 9342213334,-1.3248553996,2.3339020586\H,-1.0619113873,-2.4078330147,0. 1182251192\C,-2.3543956579,-0.7610641503,-0.5757606517\H,-3.2395597038 ,-1.1512315926,-0.0127202773\H,-2.4219270339,-1.1473688957,-1.62407565 8\C,-2.3543162249,0.7652787767,-0.5696555797\H,-3.2393501595,1.1510164 268,-0.0033528816\H,-2.421979095,1.159969758,-1.6148267466\\Version=EM 64L-G09RevC.01\State=1-A\HF=-0.1601708\RMSD=2.681e-09\RMSF=8.820e-06\D ipole=-2.0875452,0.0027722,-0.6836067\PG=C01 [X(C10H10O3)]\\@ A politician is a person who can make waves and then make you think he's the only one who can save the ship. -- Ivern Ball Job cpu time: 0 days 0 hours 0 minutes 57.9 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 2 11:08:34 2012.